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ENAMINE-ZINC03268258

 MMsINC code: MMs01340870
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH3+]C1(C2CC3CC1CC(C2)C3)C#N
InChI:   InChI=1/C11H16N2/c12-6-11(13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10H,1-5,13H2/p+1/t7-,8+,9-,10+,11-

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Potential Energy
Epot(MMFF94)=38.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -2.33592  SlogP: 0.946784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.5722  Sterimol/B1: 3.56048  Sterimol/B2: 3.66064  Sterimol/B3: 3.66075
  Sterimol/B4: 4.87817  Sterimol/L: 8.92102 
 
 Surface and Volume Properties
  Accessible surface: 352.906  Positive charged surface: 270.459  Negative charged surface: 82.4472  Volume: 187.75
  Hydrophobic surface: 244.895  Hydrophilic surface: 108.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01340871
ENAMINE-ZINC03268258