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CHEMDIV-ZINC05028619

 MMsINC code: MMs00980101
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C25H20FN3O/c1-16-7-9-17(10-8-16)24-21-15-29(14-18-5-3-4-6-23(18)30-2)22-12-11-19(26)13-20(22)25(21)28-27-24/h3-13,15H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.539 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: 0.0675634  Sterimol/B1: 3.34225  Sterimol/B2: 3.86511  Sterimol/B3: 5.20092
  Sterimol/B4: 6.63596  Sterimol/L: 16.169 
 
 Surface and Volume Properties
  Accessible surface: 626.711  Positive charged surface: 360.657  Negative charged surface: 266.054  Volume: 381.5
  Hydrophobic surface: 559.225  Hydrophilic surface: 67.486
 
 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.