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NCID-ZINC01588061

 MMsINC code: MMs02243699
Type: Neutral
Formula: C11H18N2O
SMILES:   O=C1NC2C(CCCC2)C(N(C)C)=C1
InChI:   InChI=1/C11H18N2O/c1-13(2)10-7-11(14)12-9-6-4-3-5-8(9)10/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.278 g/mol  logS: -1.40706  SlogP: 1.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185764  Sterimol/B1: 2.10185  Sterimol/B2: 3.25574  Sterimol/B3: 4.67045
  Sterimol/B4: 6.84873  Sterimol/L: 10.4841 
 
 Surface and Volume Properties
  Accessible surface: 398.569  Positive charged surface: 320.299  Negative charged surface: 78.2702  Volume: 204.25
  Hydrophobic surface: 323.391  Hydrophilic surface: 75.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.