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PUBCHEM-ZINC02041900

 MMsINC code: MMs02863310
Type: Neutral
Formula: C14H21N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NN
InChI:   InChI=1/C14H21N3O3/c1-10(2)8-12(13(18)17-15)16-14(19)20-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3,(H,16,19)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -3.42574  SlogP: 1.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732751  Sterimol/B1: 2.09059  Sterimol/B2: 3.60147  Sterimol/B3: 3.73847
  Sterimol/B4: 7.54242  Sterimol/L: 15.99 
 
 Surface and Volume Properties
  Accessible surface: 545.429  Positive charged surface: 353.912  Negative charged surface: 191.517  Volume: 275.5
  Hydrophobic surface: 345.923  Hydrophilic surface: 199.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.