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PUBCHEM-ZINC05382922

 MMsINC code: MMs03253291
Type: Ionized
Formula: C12H24N+
SMILES:   [NH+](C)(C)C1CCCCC1C=C(C)C
InChI:   InChI=1/C12H23N/c1-10(2)9-11-7-5-6-8-12(11)13(3)4/h9,11-12H,5-8H2,1-4H3/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -1.96037  SlogP: 1.6559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300984  Sterimol/B1: 2.65255  Sterimol/B2: 4.80206  Sterimol/B3: 4.96905
  Sterimol/B4: 5.12697  Sterimol/L: 10.2165 
 
 Surface and Volume Properties
  Accessible surface: 423.424  Positive charged surface: 359.999  Negative charged surface: 63.4251  Volume: 225
  Hydrophobic surface: 378.532  Hydrophilic surface: 44.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03253290
PUBCHEM-ZINC05382922