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COMGENEX-ZINC00741473

MMsINC code: MMs01126570

Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25FN2O2/c1-16(2)19-7-11-21(12-8-19)25-23(27)26(15-22-13-4-17(3)28-22)14-18-5-9-20(24)10-6-18/h4-13,16H,14-15H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -6.7223  SlogP: 6.61762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079005  Sterimol/B1: 2.24818  Sterimol/B2: 2.60969  Sterimol/B3: 5.12818
  Sterimol/B4: 12.3428  Sterimol/L: 15.9815 
 
 Surface and Volume Properties
  Accessible surface: 681.565  Positive charged surface: 404.251  Negative charged surface: 277.314  Volume: 381.625
  Hydrophobic surface: 606.343  Hydrophilic surface: 75.222
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.