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ENAMINE-ZINC03563735

 MMsINC code: MMs01510271
Type: Neutral
Formula: C14H21N3O3
SMILES:   O=C1N(CC(=O)NC2CC2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C14H21N3O3/c1-9-4-2-3-7-14(9)12(19)17(13(20)16-14)8-11(18)15-10-5-6-10/h9-10H,2-8H2,1H3,(H,15,18)(H,16,20)/t9-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -2.43235  SlogP: 0.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12112  Sterimol/B1: 2.33445  Sterimol/B2: 2.69118  Sterimol/B3: 5.17774
  Sterimol/B4: 5.66116  Sterimol/L: 14.3164 
 
 Surface and Volume Properties
  Accessible surface: 500.734  Positive charged surface: 356.158  Negative charged surface: 144.576  Volume: 266.875
  Hydrophobic surface: 324.013  Hydrophilic surface: 176.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.