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ENAMINE-ZINC03487467

 MMsINC code: MMs01469270
Type: Neutral
Formula: C12H21N3O3
SMILES:   O=C1N(CC(=O)NCCC)C(=O)NC1CC(C)C
InChI:   InChI=1/C12H21N3O3/c1-4-5-13-10(16)7-15-11(17)9(6-8(2)3)14-12(15)18/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=4.06855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -2.29546  SlogP: 0.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050134  Sterimol/B1: 2.73732  Sterimol/B2: 3.89003  Sterimol/B3: 3.91296
  Sterimol/B4: 5.58162  Sterimol/L: 16.7598 
 
 Surface and Volume Properties
  Accessible surface: 513.727  Positive charged surface: 361.513  Negative charged surface: 152.214  Volume: 251.625
  Hydrophobic surface: 300.066  Hydrophilic surface: 213.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.