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CHEMDIV-ZINC05028612

 MMsINC code: MMs00980097
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccc(cc1)CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2cc(ccc12)C
InChI:   InChI=1/C25H20FN3O/c1-16-3-12-23-21(13-16)25-22(15-29(23)14-17-4-8-19(26)9-5-17)24(27-28-25)18-6-10-20(30-2)11-7-18/h3-13,15H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=172.111 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: 0.0607718  Sterimol/B1: 2.25231  Sterimol/B2: 3.80847  Sterimol/B3: 3.81136
  Sterimol/B4: 9.90957  Sterimol/L: 17.7628 
 
 Surface and Volume Properties
  Accessible surface: 660.599  Positive charged surface: 379.466  Negative charged surface: 281.133  Volume: 382.625
  Hydrophobic surface: 583.239  Hydrophilic surface: 77.36
 
 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.