N-benzyl brucine   Click here for help

GtoPdb Ligand ID: 332

Synonyms: BNO
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 48
Molecular weight 485.24
XLogP 1.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(cc1OC)N1C3C42CC[N+]2(C4CC4C3C(CC1=O)OCC=C4C2)Cc1ccccc1
Isomeric SMILES COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N+]2([C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2)Cc1ccccc1
InChI InChI=1S/C30H33N2O4/c1-34-23-13-21-22(14-24(23)35-2)31-27(33)15-25-28-20-12-26-30(21,29(28)31)9-10-32(26,17-19(20)8-11-36-25)16-18-6-4-3-5-7-18/h3-8,13-14,20,25-26,28-29H,9-12,15-17H2,1-2H3/q+1/t20-,25-,26-,28-,29-,30+,32?/m0/s1
InChI Key XFMQETLKDRNYRE-QIBSSCBHSA-N
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Molecular structure representations generated using Open Babel