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NCID-ZINC01586611

 MMsINC code: MMs02242679
Type: Neutral
Formula: C12H28N+
SMILES:   [NH+](CC(CCCC)CC)(CC)CC
InChI:   InChI=1/C12H27N/c1-5-9-10-12(6-2)11-13(7-3)8-4/h12H,5-11H2,1-4H3/p+1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -2.91009  SlogP: 2.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142029  Sterimol/B1: 3.51175  Sterimol/B2: 3.75464  Sterimol/B3: 4.35284
  Sterimol/B4: 5.03422  Sterimol/L: 14.0138 
 
 Surface and Volume Properties
  Accessible surface: 465.754  Positive charged surface: 374.556  Negative charged surface: 91.1984  Volume: 242.5
  Hydrophobic surface: 374.462  Hydrophilic surface: 91.292
 
 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


MMs02242680
NCID-ZINC01586611