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IBS-ZINC00752251

 MMsINC code: MMs01757904
Type: Neutral
Formula: C18H20BrNO2
SMILES:   Brc1cc(CN2CCc3c(C2)cccc3)c(OC)cc1OC
InChI:   InChI=1/C18H20BrNO2/c1-21-17-10-18(22-2)16(19)9-15(17)12-20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10H,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.267 g/mol  logS: -4.39925  SlogP: 4.55737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169025  Sterimol/B1: 2.35807  Sterimol/B2: 2.45339  Sterimol/B3: 5.57057
  Sterimol/B4: 8.02372  Sterimol/L: 14.9761 
 
 Surface and Volume Properties
  Accessible surface: 585.374  Positive charged surface: 387.823  Negative charged surface: 197.551  Volume: 318.625
  Hydrophobic surface: 572.028  Hydrophilic surface: 13.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01757905
IBS-ZINC00752251