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ALFAAESAR-ZINC01699081

MMsINC code: MMs00021965

Type: Neutral
Formula: C9H17N2+
SMILES:   [NH+]1(CCCCCC1)CCC#N
InChI:   InChI=1/C9H16N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-5,7-9H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -0.67925  SlogP: 0.358984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160614  Sterimol/B1: 2.81956  Sterimol/B2: 3.21555  Sterimol/B3: 3.34419
  Sterimol/B4: 4.76959  Sterimol/L: 12.2325 
 
 Surface and Volume Properties
  Accessible surface: 367.837  Positive charged surface: 290.998  Negative charged surface: 76.8396  Volume: 176.5
  Hydrophobic surface: 264.425  Hydrophilic surface: 103.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00021966
ALFAAESAR-ZINC01699081