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NCID-ZINC01602488

MMsINC code: MMs02255328

Type: Neutral
Formula: C5H12N+
SMILES:   [NH3+]CC1CCC1
InChI:   InChI=1/C5H11N/c6-4-5-2-1-3-5/h5H,1-4,6H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.158 g/mol  logS: -0.40144  SlogP: 0.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179834  Sterimol/B1: 2.84038  Sterimol/B2: 2.93854  Sterimol/B3: 3.13518
  Sterimol/B4: 3.58627  Sterimol/L: 8.8874 
 
 Surface and Volume Properties
  Accessible surface: 276.806  Positive charged surface: 110.314  Negative charged surface: 0.897915  Volume: 107.875
  Hydrophobic surface: 201.735  Hydrophilic surface: 75.071
 
 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


MMs02255329
NCID-ZINC01602488