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NCID-ZINC01677228

 MMsINC code: MMs02312285
Type: Neutral
Formula: C13H24N+
SMILES:   [N+]1(CC2C(CC=CC2)C1)(CCCC)C
InChI:   InChI=1/C13H24N/c1-3-4-9-14(2)10-12-7-5-6-8-13(12)11-14/h5-6,12-13H,3-4,7-11H2,1-2H3/q+1/t12-,13+,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -1.12225  SlogP: 2.8291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211129  Sterimol/B1: 2.95124  Sterimol/B2: 3.40297  Sterimol/B3: 4.34363
  Sterimol/B4: 5.58749  Sterimol/L: 12.1069 
 
 Surface and Volume Properties
  Accessible surface: 426.154  Positive charged surface: 352.219  Negative charged surface: 73.9349  Volume: 227.625
  Hydrophobic surface: 348.188  Hydrophilic surface: 77.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.