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CHEMDIV-ZINC02687772

 MMsINC code: MMs00884100
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C25H21N3O/c1-17-7-11-19(12-8-17)24-22-16-28(15-18-9-13-20(29-2)14-10-18)23-6-4-3-5-21(23)25(22)27-26-24/h3-14,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=173.662 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: 0.0817573  Sterimol/B1: 3.63991  Sterimol/B2: 3.93119  Sterimol/B3: 5.52338
  Sterimol/B4: 8.4563  Sterimol/L: 15.8017 
 
 Surface and Volume Properties
  Accessible surface: 648.529  Positive charged surface: 385.482  Negative charged surface: 263.048  Volume: 378.375
  Hydrophobic surface: 570.639  Hydrophilic surface: 77.89
 
 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.