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ACROSORGANICS-ZINC01690615

MMsINC code: MMs00011074

Type: Tautomer
Formula: C4H10N+
SMILES:   [NH2+]1CCCC1
InChI:   InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.02818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.131 g/mol  logS: 0.11453  SlogP: -0.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396855  Sterimol/B1: 2.57327  Sterimol/B2: 2.77396  Sterimol/B3: 3.05745
  Sterimol/B4: 4.19822  Sterimol/L: 6.4877 
 
 Surface and Volume Properties
  Accessible surface: 244.029  Positive charged surface: 224.13  Negative charged surface: 19.8989  Volume: 88
  Hydrophobic surface: 177.753  Hydrophilic surface: 66.276
 
 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:


MMs00011073
ACROSORGANICS-ZINC01690615