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CHEMDIV-ZINC02688282

 MMsINC code: MMs00884130
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C25H20FN3O/c1-16-3-5-17(6-4-16)14-29-15-22-24(18-7-10-20(30-2)11-8-18)27-28-25(22)21-13-19(26)9-12-23(21)29/h3-13,15H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.453 g/mol  logS: -7.18493  SlogP: 5.52022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641621  Sterimol/B1: 2.1966  Sterimol/B2: 2.21258  Sterimol/B3: 5.51677
  Sterimol/B4: 10.9516  Sterimol/L: 16.7669 
 
 Surface and Volume Properties
  Accessible surface: 658.741  Positive charged surface: 377.141  Negative charged surface: 281.6  Volume: 379
  Hydrophobic surface: 581.701  Hydrophilic surface: 77.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.