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ASINEX-ZINC04218881

 MMsINC code: MMs00319139
Type: Neutral
Formula: C12H22N+
SMILES:   [NH2+](CC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C12H21N/c1-13-8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11,13H,2-8H2,1H3/p+1/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=31.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.05081  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260745  Sterimol/B1: 3.65124  Sterimol/B2: 3.65333  Sterimol/B3: 3.76978
  Sterimol/B4: 4.0291  Sterimol/L: 11.1691 
 
 Surface and Volume Properties
  Accessible surface: 386.147  Positive charged surface: 352.101  Negative charged surface: 34.0462  Volume: 201.875
  Hydrophobic surface: 337.05  Hydrophilic surface: 49.097
 
 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


MMs00319140
ASINEX-ZINC04218881