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CHEMDIV-ZINC06293447

 MMsINC code: MMs00998311
Type: Neutral
Formula: C13H20N2O2
SMILES:   O=C1N(C(CC1)C(=O)NCC=C)C1CCCC1
InChI:   InChI=1/C13H20N2O2/c1-2-9-14-13(17)11-7-8-12(16)15(11)10-5-3-4-6-10/h2,10-11H,1,3-9H2,(H,14,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.51437  SlogP: 1.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956151  Sterimol/B1: 2.70081  Sterimol/B2: 3.18158  Sterimol/B3: 4.19753
  Sterimol/B4: 5.78827  Sterimol/L: 14.8287 
 
 Surface and Volume Properties
  Accessible surface: 475.341  Positive charged surface: 341.68  Negative charged surface: 133.661  Volume: 242.5
  Hydrophobic surface: 367.348  Hydrophilic surface: 107.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.