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COMGENEX-ZINC06801287

 MMsINC code: MMs01210625
Type: Neutral
Formula: C24H25FN2O2
SMILES:   Fc1ccccc1Cn1c2c(CCCC2)c(C)c1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C24H25FN2O2/c1-16-20-8-4-6-10-22(20)27(15-17-7-3-5-9-21(17)25)23(16)24(28)26-18-11-13-19(29-2)14-12-18/h3,5,7,9,11-14H,4,6,8,10,15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.474 g/mol  logS: -5.20756  SlogP: 5.38996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803995  Sterimol/B1: 2.24928  Sterimol/B2: 2.86981  Sterimol/B3: 4.67896
  Sterimol/B4: 9.93249  Sterimol/L: 17.8923 
 
 Surface and Volume Properties
  Accessible surface: 640.311  Positive charged surface: 427.695  Negative charged surface: 212.616  Volume: 380.625
  Hydrophobic surface: 593.954  Hydrophilic surface: 46.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.