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CHEMDIV-ZINC02687753

 MMsINC code: MMs00884099
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccccc1CN1C=C2C(=NN=C2c2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C25H21N3O/c1-17-11-13-18(14-12-17)24-21-16-28(15-19-7-3-6-10-23(19)29-2)22-9-5-4-8-20(22)25(21)27-26-24/h3-14,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=171.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.88995  SlogP: 5.38112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676334  Sterimol/B1: 3.33754  Sterimol/B2: 3.86726  Sterimol/B3: 5.15804
  Sterimol/B4: 6.67511  Sterimol/L: 16.159 
 
 Surface and Volume Properties
  Accessible surface: 619.427  Positive charged surface: 370.365  Negative charged surface: 249.062  Volume: 378.375
  Hydrophobic surface: 551.942  Hydrophilic surface: 67.485
 
 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.