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ASINEX-ZINC04384346

MMsINC code: MMs00329014

Type: Neutral
Formula: C13H21N2+
SMILES:   [NH+]1(CCCCCC1)Cc1cc(N)ccc1
InChI:   InChI=1/C13H20N2/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -1.90874  SlogP: 1.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136005  Sterimol/B1: 2.47582  Sterimol/B2: 2.60952  Sterimol/B3: 4.46042
  Sterimol/B4: 5.48393  Sterimol/L: 13.2315 
 
 Surface and Volume Properties
  Accessible surface: 444.501  Positive charged surface: 348.688  Negative charged surface: 95.8134  Volume: 230.125
  Hydrophobic surface: 358.964  Hydrophilic surface: 85.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00329015
ASINEX-ZINC04384346