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CHEMBRIDGE-ZINC02912315

 MMsINC code: MMs00740813
Type: Neutral
Formula: C24H21N3O
SMILES:   O=C(Nc1n(nc(c1)C)-c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H21N3O/c1-18-17-22(27(26-18)21-15-9-4-10-16-21)25-24(28)23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-17,23H,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=146.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -5.83736  SlogP: 4.95132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158482  Sterimol/B1: 2.06512  Sterimol/B2: 4.44017  Sterimol/B3: 4.75653
  Sterimol/B4: 11.0095  Sterimol/L: 15.8798 
 
 Surface and Volume Properties
  Accessible surface: 654.276  Positive charged surface: 360.988  Negative charged surface: 293.288  Volume: 367.875
  Hydrophobic surface: 629.167  Hydrophilic surface: 25.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.