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CHEMDIV-ZINC02688863

 MMsINC code: MMs00884183
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(cc1)C)Cc1ccccc1OC
InChI:   InChI=1/C25H20FN3O/c1-16-7-12-22-20(13-16)25-21(24(27-28-25)17-8-10-19(26)11-9-17)15-29(22)14-18-5-3-4-6-23(18)30-2/h3-13,15H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=169.559 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: 0.0761302  Sterimol/B1: 2.30745  Sterimol/B2: 3.13213  Sterimol/B3: 4.23233
  Sterimol/B4: 9.72276  Sterimol/L: 16.4066 
 
 Surface and Volume Properties
  Accessible surface: 628.359  Positive charged surface: 357.737  Negative charged surface: 270.622  Volume: 378.875
  Hydrophobic surface: 561.388  Hydrophilic surface: 66.971
 
 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.