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APOLLO-ZINC03831429

 MMsINC code: MMs00056120
Type: Neutral
Formula: C12H22N+
SMILES:   [NH3+]C(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/p+1/t8-,9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.30244  SlogP: 1.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337288  Sterimol/B1: 2.46604  Sterimol/B2: 3.93977  Sterimol/B3: 3.98854
  Sterimol/B4: 4.85609  Sterimol/L: 10.221 
 
 Surface and Volume Properties
  Accessible surface: 371.635  Positive charged surface: 322.813  Negative charged surface: 48.8218  Volume: 203.5
  Hydrophobic surface: 300.962  Hydrophilic surface: 70.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00056121
APOLLO-ZINC03831429