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COMGENEX-ZINC06713270

 MMsINC code: MMs01192328
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2295 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: 0.118091  Sterimol/B1: 2.48536  Sterimol/B2: 2.62679  Sterimol/B3: 5.71408
  Sterimol/B4: 9.38699  Sterimol/L: 17.2846 
 
 Surface and Volume Properties
  Accessible surface: 657.439  Positive charged surface: 402.633  Negative charged surface: 250.09  Volume: 361.125
  Hydrophobic surface: 560.756  Hydrophilic surface: 96.683
 
 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.