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OAKWOOD-ZINC04716453

 MMsINC code: MMs02553348
Type: Neutral
Formula: C9H18N2
SMILES:   N1CCC(CC1)C(N)CC=C
InChI:   InChI=1/C9H18N2/c1-2-3-9(10)8-4-6-11-7-5-8/h2,8-9,11H,1,3-7,10H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=19.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.36915  SlogP: 0.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110768  Sterimol/B1: 2.55593  Sterimol/B2: 3.28409  Sterimol/B3: 3.55555
  Sterimol/B4: 4.9387  Sterimol/L: 11.7129 
 
 Surface and Volume Properties
  Accessible surface: 375.018  Positive charged surface: 291.245  Negative charged surface: 83.773  Volume: 177.125
  Hydrophobic surface: 249.973  Hydrophilic surface: 125.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02553349
OAKWOOD-ZINC04716453