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PUBCHEM-ZINC01016837

 MMsINC code: MMs02757539
Type: Neutral
Formula: C23H19F2N3O
SMILES:   Fc1ccc(cc1)C1N(N=C(C1)c1ccc(F)cc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H19F2N3O/c1-15-2-12-20(13-3-15)26-23(29)28-22(17-6-10-19(25)11-7-17)14-21(27-28)16-4-8-18(24)9-5-16/h2-13,22H,14H2,1H3,(H,26,29)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=93.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.421 g/mol  logS: -6.49068  SlogP: 5.75192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617976  Sterimol/B1: 3.94621  Sterimol/B2: 4.11183  Sterimol/B3: 4.56826
  Sterimol/B4: 8.68084  Sterimol/L: 17.6874 
 
 Surface and Volume Properties
  Accessible surface: 666.267  Positive charged surface: 357.682  Negative charged surface: 308.586  Volume: 361.5
  Hydrophobic surface: 621.285  Hydrophilic surface: 44.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.