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ACROSORGANICS-ZINC01529277

MMsINC code: MMs00008836

Type: Tautomer
Formula: C5H12N+
SMILES:   [NH2+]1CCCCC1
InChI:   InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.170217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.158 g/mol  logS: -0.08724  SlogP: -0.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346808  Sterimol/B1: 2.5897  Sterimol/B2: 3.02087  Sterimol/B3: 3.62194
  Sterimol/B4: 3.66955  Sterimol/L: 7.63402 
 
 Surface and Volume Properties
  Accessible surface: 267.553  Positive charged surface: 245.36  Negative charged surface: 22.1938  Volume: 103.75
  Hydrophobic surface: 210.884  Hydrophilic surface: 56.669
 
 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:


MMs00008835
ACROSORGANICS-ZINC01529277