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CHEMDIV-ZINC06821062

 MMsINC code: MMs01043914
Type: Neutral
Formula: C19H19N3O2
SMILES:   o1c(nnc1CC(=O)NCCc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O2/c1-14-7-9-16(10-8-14)19-22-21-18(24-19)13-17(23)20-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -5.69462  SlogP: 2.94636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390968  Sterimol/B1: 2.92541  Sterimol/B2: 3.50148  Sterimol/B3: 3.71983
  Sterimol/B4: 6.56383  Sterimol/L: 20.2468 
 
 Surface and Volume Properties
  Accessible surface: 629.149  Positive charged surface: 369.038  Negative charged surface: 260.112  Volume: 318.125
  Hydrophobic surface: 514.809  Hydrophilic surface: 114.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.