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CHEMBRIDGE-ZINC04828812

 MMsINC code: MMs00794551
Type: Neutral
Formula: C25H23N3O2
SMILES:   o1c(nnc1-c1ccc(NC(=O)C(CC)c2ccccc2)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H23N3O2/c1-3-22(18-7-5-4-6-8-18)23(29)26-21-15-13-20(14-16-21)25-28-27-24(30-25)19-11-9-17(2)10-12-19/h4-16,22H,3H2,1-2H3,(H,26,29)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=110.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -9.25994  SlogP: 5.84432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486387  Sterimol/B1: 2.22742  Sterimol/B2: 2.46001  Sterimol/B3: 6.65162
  Sterimol/B4: 7.16688  Sterimol/L: 21.354 
 
 Surface and Volume Properties
  Accessible surface: 717.234  Positive charged surface: 411.457  Negative charged surface: 305.777  Volume: 397.625
  Hydrophobic surface: 601.824  Hydrophilic surface: 115.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.