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PEAKDALE-ZINC01498561

MMsINC code: MMs02610851

Type: Neutral
Formula: C23H19FN4
SMILES:   Fc1ccc(cc1)-c1nc(nc(NC(C)c2ccccc2)c1)-c1ncccc1
InChI:   InChI=1/C23H19FN4/c1-16(17-7-3-2-4-8-17)26-22-15-21(18-10-12-19(24)13-11-18)27-23(28-22)20-9-5-6-14-25-20/h2-16H,1H3,(H,26,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.431 g/mol  logS: -6.57705  SlogP: 5.6133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045465  Sterimol/B1: 2.12294  Sterimol/B2: 5.21849  Sterimol/B3: 6.92209
  Sterimol/B4: 8.07791  Sterimol/L: 16.4312 
 
 Surface and Volume Properties
  Accessible surface: 664.424  Positive charged surface: 370.641  Negative charged surface: 287.57  Volume: 361.5
  Hydrophobic surface: 579.736  Hydrophilic surface: 84.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.