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CHEMDIV-ZINC02688869

 MMsINC code: MMs00884185
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(cc1)C)Cc1ccc(OC)cc1
InChI:   InChI=1/C25H20FN3O/c1-16-3-12-23-21(13-16)25-22(24(27-28-25)18-6-8-19(26)9-7-18)15-29(23)14-17-4-10-20(30-2)11-5-17/h3-13,15H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=172.183 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: 0.104046  Sterimol/B1: 2.28176  Sterimol/B2: 3.22726  Sterimol/B3: 4.67848
  Sterimol/B4: 11.4597  Sterimol/L: 15.7138 
 
 Surface and Volume Properties
  Accessible surface: 658.599  Positive charged surface: 377.043  Negative charged surface: 281.556  Volume: 381.875
  Hydrophobic surface: 581.213  Hydrophilic surface: 77.386
 
 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.