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CHEMBRIDGE-ZINC01146009

 MMsINC code: MMs00671339
Type: Neutral
Formula: C21H23NO
SMILES:   O=C(NC1C2CC3CC1CC(C2)C3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H23NO/c23-21(19-7-3-5-15-4-1-2-6-18(15)19)22-20-16-9-13-8-14(11-16)12-17(20)10-13/h1-7,13-14,16-17,20H,8-12H2,(H,22,23)/t13-,14+,16-,17+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -6.10993  SlogP: 4.3943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716225  Sterimol/B1: 3.33848  Sterimol/B2: 3.93723  Sterimol/B3: 3.93866
  Sterimol/B4: 6.54192  Sterimol/L: 15.2622 
 
 Surface and Volume Properties
  Accessible surface: 534.366  Positive charged surface: 344.022  Negative charged surface: 179.272  Volume: 307.25
  Hydrophobic surface: 512.724  Hydrophilic surface: 21.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.