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ACROSORGANICS-ZINC01679992

MMsINC code: MMs00010699

Type: Neutral
Formula: C4H10N+
SMILES:   [NH3+]C1CCC1
InChI:   InChI=1/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.131 g/mol  logS: -0.01166  SlogP: -0.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276748  Sterimol/B1: 2.55275  Sterimol/B2: 3.13884  Sterimol/B3: 3.43781
  Sterimol/B4: 3.43813  Sterimol/L: 7.52466 
 
 Surface and Volume Properties
  Accessible surface: 248.91  Positive charged surface: 73.8185  Negative charged surface: 0.691407  Volume: 88
  Hydrophobic surface: 174.4  Hydrophilic surface: 74.51
 
 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


MMs00010700
ACROSORGANICS-ZINC01679992