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CHEMDIV-ZINC02691365

 MMsINC code: MMs00884490
Type: Neutral
Formula: C25H21N3O2
SMILES:   O(C)c1ccccc1CN1C=C2C(=NN=C2c2ccccc2)c2cc(OC)ccc12
InChI:   InChI=1/C25H21N3O2/c1-29-19-12-13-22-20(14-19)25-21(24(26-27-25)17-8-4-3-5-9-17)16-28(22)15-18-10-6-7-11-23(18)30-2/h3-14,16H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.46641  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653354  Sterimol/B1: 3.09636  Sterimol/B2: 3.29145  Sterimol/B3: 4.02628
  Sterimol/B4: 8.99207  Sterimol/L: 17.2904 
 
 Surface and Volume Properties
  Accessible surface: 638.894  Positive charged surface: 403.642  Negative charged surface: 235.251  Volume: 384.5
  Hydrophobic surface: 561.034  Hydrophilic surface: 77.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.