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NCID-ZINC01637459

 MMsINC code: MMs02280372
Type: Neutral
Formula: C20H17N
SMILES:   [nH]1c2CCc3c(-c2c2-c4c(CCc12)cccc4)cccc3
InChI:   InChI=1/C20H17N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-8,21H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.363 g/mol  logS: -5.4245  SlogP: 4.54578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469706  Sterimol/B1: 2.7756  Sterimol/B2: 2.80401  Sterimol/B3: 3.46307
  Sterimol/B4: 7.38828  Sterimol/L: 13.0488 
 
 Surface and Volume Properties
  Accessible surface: 488.693  Positive charged surface: 321.697  Negative charged surface: 166.996  Volume: 277.75
  Hydrophobic surface: 452.245  Hydrophilic surface: 36.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.