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NCID-ZINC01634138

 MMsINC code: MMs02278194
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-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3985 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: 0.0772935  Sterimol/B1: 2.38065  Sterimol/B2: 2.57102  Sterimol/B3: 4.35653
  Sterimol/B4: 8.08417  Sterimol/L: 16.1404 
 
 Surface and Volume Properties
  Accessible surface: 551.621  Positive charged surface: 360.025  Negative charged surface: 191.596  Volume: 275.875
  Hydrophobic surface: 341.345  Hydrophilic surface: 210.276
 
 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.