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NCID-ZINC01744708

 MMsINC code: MMs02360369
Type: Neutral
Formula: C22H19NO2
SMILES:   OC(=O)c1c2CC3(CCCC3)c3c(-c2nc2c1cccc2)cccc3
InChI:   InChI=1/C22H19NO2/c24-21(25)19-15-8-2-4-10-18(15)23-20-14-7-1-3-9-17(14)22(13-16(19)20)11-5-6-12-22/h1-4,7-10H,5-6,11-13H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -6.82919  SlogP: 4.96787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963895  Sterimol/B1: 3.43124  Sterimol/B2: 4.02219  Sterimol/B3: 5.07897
  Sterimol/B4: 6.57521  Sterimol/L: 13.8142 
 
 Surface and Volume Properties
  Accessible surface: 547.121  Positive charged surface: 315.229  Negative charged surface: 223.172  Volume: 318.125
  Hydrophobic surface: 452.766  Hydrophilic surface: 94.355
 
 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: 0
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Ions/Tautomers related molecules


MMs02360370
NCID-ZINC01744708