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COMGENEX-ZINC06713273

 MMsINC code: MMs01192329
Type: Neutral
Formula: C23H20FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCc1ccncc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20FN3O/c24-18-5-3-4-17(12-18)20(21-15-26-22-7-2-1-6-19(21)22)13-23(28)27-14-16-8-10-25-11-9-16/h1-12,15,20,26H,13-14H2,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.431 g/mol  logS: -4.2115  SlogP: 4.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118057  Sterimol/B1: 2.48884  Sterimol/B2: 2.62387  Sterimol/B3: 5.71648
  Sterimol/B4: 9.38305  Sterimol/L: 17.2851 
 
 Surface and Volume Properties
  Accessible surface: 658.372  Positive charged surface: 404.264  Negative charged surface: 249.393  Volume: 361.75
  Hydrophobic surface: 561.003  Hydrophilic surface: 97.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.