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PUBCHEM-ZINC03734397

 MMsINC code: MMs03062909
Type: Ionized
Formula: C11H24N+
SMILES:   [NH2+]1CCC(C)C1C(CCC)CC
InChI:   InChI=1/C11H23N/c1-4-6-10(5-2)11-9(3)7-8-12-11/h9-12H,4-8H2,1-3H3/p+1/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.36365  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357491  Sterimol/B1: 2.42215  Sterimol/B2: 3.46915  Sterimol/B3: 4.76021
  Sterimol/B4: 7.41952  Sterimol/L: 10.8751 
 
 Surface and Volume Properties
  Accessible surface: 412.492  Positive charged surface: 336.558  Negative charged surface: 75.9337  Volume: 211
  Hydrophobic surface: 319.474  Hydrophilic surface: 93.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03062908
PUBCHEM-ZINC03734397