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PUBCHEM-ZINC02018516

 MMsINC code: MMs02854147
Type: Ionized
Formula: C11H24N+
SMILES:   [NH2+](C(CCCCCC)C)C1CC1
InChI:   InChI=1/C11H23N/c1-3-4-5-6-7-10(2)12-11-8-9-11/h10-12H,3-9H2,1-2H3/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.80254  SlogP: 2.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481279  Sterimol/B1: 2.95146  Sterimol/B2: 2.99614  Sterimol/B3: 3.39045
  Sterimol/B4: 5.37938  Sterimol/L: 15.2951 
 
 Surface and Volume Properties
  Accessible surface: 456.161  Positive charged surface: 366.583  Negative charged surface: 89.5781  Volume: 217.25
  Hydrophobic surface: 364.619  Hydrophilic surface: 91.542
 
 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:


MMs02854146
PUBCHEM-ZINC02018516