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CHEMBLOCK-ZINC03866443

 MMsINC code: MMs00540536
Type: Neutral
Formula: C12H22N+
SMILES:   [NH3+]CCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8,13H2/p+1/t9-,10+,11-,12+

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Potential Energy
Epot(MMFF94)=30.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -4.11735  SlogP: 1.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256189  Sterimol/B1: 2.39786  Sterimol/B2: 3.24167  Sterimol/B3: 4.56284
  Sterimol/B4: 4.90606  Sterimol/L: 11.1021 
 
 Surface and Volume Properties
  Accessible surface: 385.923  Positive charged surface: 347.507  Negative charged surface: 38.4159  Volume: 200.5
  Hydrophobic surface: 305.504  Hydrophilic surface: 80.419
 
 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


MMs00540537
CHEMBLOCK-ZINC03866443