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PUBCHEM-ZINC05467776

 MMsINC code: MMs03278252
Type: Ionized
Formula: C12H24N+
SMILES:   [NH2+](C(CC)C)C\C=C\CCCC=C
InChI:   InChI=1/C12H23N/c1-4-6-7-8-9-10-11-13-12(3)5-2/h4,9-10,12-13H,1,5-8,11H2,2-3H3/p+1/b10-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.90953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.72419  SlogP: 2.2608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433163  Sterimol/B1: 2.42827  Sterimol/B2: 2.86373  Sterimol/B3: 3.17797
  Sterimol/B4: 6.40379  Sterimol/L: 15.5618 
 
 Surface and Volume Properties
  Accessible surface: 495.093  Positive charged surface: 369.675  Negative charged surface: 125.419  Volume: 231.375
  Hydrophobic surface: 367.711  Hydrophilic surface: 127.382
 
 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:


MMs03278251
PUBCHEM-ZINC05467776