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NANOSIN-ZINC04662014

 MMsINC code: MMs02209324
Type: Neutral
Formula: C12H22N+
SMILES:   [NH3+]C1(C2CC3CC1CC(C2)C3)CC
InChI:   InChI=1/C12H21N/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8/h8-11H,2-7,13H2,1H3/p+1/t8-,9+,10-,11+,12-

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Potential Energy
Epot(MMFF94)=35.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -2.48753  SlogP: 1.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392165  Sterimol/B1: 3.39657  Sterimol/B2: 3.60619  Sterimol/B3: 4.10053
  Sterimol/B4: 4.453  Sterimol/L: 10.3735 
 
 Surface and Volume Properties
  Accessible surface: 364.581  Positive charged surface: 307.752  Negative charged surface: 56.8287  Volume: 203.5
  Hydrophobic surface: 304.997  Hydrophilic surface: 59.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02209325
NANOSIN-ZINC04662014