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CHEMDIV-ZINC02689444

 MMsINC code: MMs00884278
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H21N3O/c1-17-7-9-18(10-8-17)15-28-16-22-24(19-11-13-20(29-2)14-12-19)26-27-25(22)21-5-3-4-6-23(21)28/h3-14,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=173.536 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: 0.0640262  Sterimol/B1: 2.19783  Sterimol/B2: 2.20975  Sterimol/B3: 5.50985
  Sterimol/B4: 10.7297  Sterimol/L: 16.7675 
 
 Surface and Volume Properties
  Accessible surface: 652.849  Positive charged surface: 387.816  Negative charged surface: 265.033  Volume: 377.375
  Hydrophobic surface: 575.809  Hydrophilic surface: 77.04
 
 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.