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PUBCHEM-ZINC04787588

 MMsINC code: MMs03171285
Type: Ionized
Formula: C12H26N+
SMILES:   [NH2+]1CCCCCCCCCCCC1
InChI:   InChI=1/C12H25N/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h13H,1-12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -3.38033  SlogP: 2.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166637  Sterimol/B1: 2.49122  Sterimol/B2: 2.5179  Sterimol/B3: 3.40952
  Sterimol/B4: 7.35519  Sterimol/L: 10.8516 
 
 Surface and Volume Properties
  Accessible surface: 410.667  Positive charged surface: 361.13  Negative charged surface: 49.5372  Volume: 227
  Hydrophobic surface: 389.789  Hydrophilic surface: 20.878
 
 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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Parent related molecule:


MMs03171284
PUBCHEM-ZINC04787588