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PUBCHEM-ZINC05821768

 MMsINC code: MMs03400804
Type: Ionized
Formula: C12H28N+
SMILES:   [NH2+](CC(CCCC)CC)CCCC
InChI:   InChI=1/C12H27N/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12-13H,4-11H2,1-3H3/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.97809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -3.16892  SlogP: 2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526032  Sterimol/B1: 2.563  Sterimol/B2: 2.78055  Sterimol/B3: 3.85522
  Sterimol/B4: 6.24406  Sterimol/L: 16.9431 
 
 Surface and Volume Properties
  Accessible surface: 499.074  Positive charged surface: 411.467  Negative charged surface: 87.6071  Volume: 241.125
  Hydrophobic surface: 414.449  Hydrophilic surface: 84.625
 
 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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Parent related molecule:


MMs03400803
PUBCHEM-ZINC05821768