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NCID-ZINC01730893

 MMsINC code: MMs02353765
Type: Neutral
Formula: C12H28N+
SMILES:   [NH3+]CCC(CCC)(CCC)CCC
InChI:   InChI=1/C12H27N/c1-4-7-12(8-5-2,9-6-3)10-11-13/h4-11,13H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -4.42347  SlogP: 3.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333505  Sterimol/B1: 2.12503  Sterimol/B2: 2.45135  Sterimol/B3: 4.64796
  Sterimol/B4: 9.67035  Sterimol/L: 12.4089 
 
 Surface and Volume Properties
  Accessible surface: 461.434  Positive charged surface: 375.671  Negative charged surface: 85.7632  Volume: 242.625
  Hydrophobic surface: 321.008  Hydrophilic surface: 140.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02353766
NCID-ZINC01730893