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IBS-ZINC04769808

 MMsINC code: MMs01892312
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)c1c2c(cccc2)c(nc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H21NO2/c22-19(23)17-11-21-18(16-4-2-1-3-15(16)17)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10H2,(H,22,23)/t12-,13+,14-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.67792  SlogP: 4.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106954  Sterimol/B1: 2.70684  Sterimol/B2: 3.62377  Sterimol/B3: 3.62514
  Sterimol/B4: 7.26966  Sterimol/L: 13.5366 
 
 Surface and Volume Properties
  Accessible surface: 500.455  Positive charged surface: 355.62  Negative charged surface: 136.433  Volume: 294.5
  Hydrophobic surface: 409.015  Hydrophilic surface: 91.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01892313
IBS-ZINC04769808