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PUBCHEM-ZINC06158203

 MMsINC code: MMs03569213
Type: Neutral
Formula: C10H18N2
SMILES:   N(CC1C2CC(C1)C=C2)CCN
InChI:   InChI=1/C10H18N2/c11-3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7,11H2/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -0.47207  SlogP: 0.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990202  Sterimol/B1: 2.16194  Sterimol/B2: 3.07609  Sterimol/B3: 4.02532
  Sterimol/B4: 4.54833  Sterimol/L: 13.1436 
 
 Surface and Volume Properties
  Accessible surface: 406.05  Positive charged surface: 336.41  Negative charged surface: 69.6405  Volume: 187.75
  Hydrophobic surface: 290.734  Hydrophilic surface: 115.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03569214
PUBCHEM-ZINC06158203