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PUBCHEM-ZINC03734871

 MMsINC code: MMs03063176
Type: Ionized
Formula: C11H24N+
SMILES:   [NH2+]1CCCCCC1CCCCC
InChI:   InChI=1/C11H23N/c1-2-3-5-8-11-9-6-4-7-10-12-11/h11-12H,2-10H2,1H3/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.36365  SlogP: 2.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647035  Sterimol/B1: 2.98332  Sterimol/B2: 3.02862  Sterimol/B3: 3.85257
  Sterimol/B4: 4.00103  Sterimol/L: 14.2519 
 
 Surface and Volume Properties
  Accessible surface: 431.968  Positive charged surface: 372.13  Negative charged surface: 59.8377  Volume: 211.25
  Hydrophobic surface: 384.164  Hydrophilic surface: 47.804
 
 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:


MMs03063175
PUBCHEM-ZINC03734871