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COMGENEX-ZINC04807153

 MMsINC code: MMs01163502
Type: Neutral
Formula: C23H17F2N3O2
SMILES:   Fc1ccccc1NC(=O)c1n(nc(c1)-c1ccc(F)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H17F2N3O2/c1-30-18-12-10-17(11-13-18)28-22(23(29)26-20-5-3-2-4-19(20)25)14-21(27-28)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=118.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.404 g/mol  logS: -6.69722  SlogP: 5.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287984  Sterimol/B1: 2.20231  Sterimol/B2: 2.5269  Sterimol/B3: 3.72383
  Sterimol/B4: 13.4341  Sterimol/L: 16.9231 
 
 Surface and Volume Properties
  Accessible surface: 662.636  Positive charged surface: 358.837  Negative charged surface: 303.799  Volume: 365.125
  Hydrophobic surface: 608.443  Hydrophilic surface: 54.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.