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NIH-ZINC04034493

 MMsINC code: MMs02527342
Type: Neutral
Formula: C15H19N3O2
SMILES:   O(C)c1ccc(NC(=O)CCn2nc(cc2C)C)cc1
InChI:   InChI=1/C15H19N3O2/c1-11-10-12(2)18(17-11)9-8-15(19)16-13-4-6-14(20-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=57.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.27044  SlogP: 2.80374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327243  Sterimol/B1: 2.48414  Sterimol/B2: 2.80635  Sterimol/B3: 3.63565
  Sterimol/B4: 6.37522  Sterimol/L: 18.6091 
 
 Surface and Volume Properties
  Accessible surface: 550.699  Positive charged surface: 378.148  Negative charged surface: 172.551  Volume: 274.25
  Hydrophobic surface: 477.039  Hydrophilic surface: 73.66
 
 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.