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NCID-ZINC01859111

 MMsINC code: MMs02372973
Type: Neutral
Formula: C12H22N+
SMILES:   [NH3+]CCC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C12H21N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7,13H2/p+1/t8-,9+,10-,11+,12-

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Potential Energy
Epot(MMFF94)=27.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -4.11735  SlogP: 1.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25566  Sterimol/B1: 3.09857  Sterimol/B2: 3.94934  Sterimol/B3: 4.01199
  Sterimol/B4: 4.71173  Sterimol/L: 11.3581 
 
 Surface and Volume Properties
  Accessible surface: 392.599  Positive charged surface: 349.655  Negative charged surface: 42.9431  Volume: 204.5
  Hydrophobic surface: 312.629  Hydrophilic surface: 79.97
 
 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


MMs02372974
NCID-ZINC01859111