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COMGENEX-ZINC06775032

 MMsINC code: MMs01207154
Type: Neutral
Formula: C24H25FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C24H25FN2O2/c1-16-21-8-3-4-9-22(21)27(15-17-6-5-7-18(25)14-17)23(16)24(28)26-19-10-12-20(29-2)13-11-19/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6227 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: 0.077347  Sterimol/B1: 2.22497  Sterimol/B2: 2.35929  Sterimol/B3: 5.42276
  Sterimol/B4: 9.93469  Sterimol/L: 17.7669 
 
 Surface and Volume Properties
  Accessible surface: 655.907  Positive charged surface: 428.932  Negative charged surface: 226.975  Volume: 385.25
  Hydrophobic surface: 604.036  Hydrophilic surface: 51.871
 
 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.