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COMGENEX-ZINC04781088

 MMsINC code: MMs01159921
Type: Neutral
Formula: C24H28FN3O
SMILES:   Fc1cc(NC(=O)N(Cc2n(ccc2)Cc2ccccc2)CCCCC)ccc1
InChI:   InChI=1/C24H28FN3O/c1-2-3-7-15-28(24(29)26-22-13-8-12-21(25)17-22)19-23-14-9-16-27(23)18-20-10-5-4-6-11-20/h4-6,8-14,16-17H,2-3,7,15,18-19H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.506 g/mol  logS: -5.20255  SlogP: 6.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110675  Sterimol/B1: 2.27792  Sterimol/B2: 4.18284  Sterimol/B3: 5.00652
  Sterimol/B4: 12.524  Sterimol/L: 17.7966 
 
 Surface and Volume Properties
  Accessible surface: 722.158  Positive charged surface: 433.203  Negative charged surface: 288.955  Volume: 403.625
  Hydrophobic surface: 645.271  Hydrophilic surface: 76.887
 
 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.