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ASINEX-ZINC02005415

MMsINC code: MMs00260487

Type: Neutral
Formula: C8H18N2
SMILES:   NCCN1CCCCCC1
InChI:   InChI=1/C8H18N2/c9-5-8-10-6-3-1-2-4-7-10/h1-9H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.13571  SlogP: 0.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143811  Sterimol/B1: 2.4583  Sterimol/B2: 3.09034  Sterimol/B3: 3.69702
  Sterimol/B4: 4.87495  Sterimol/L: 11.1149 
 
 Surface and Volume Properties
  Accessible surface: 353.81  Positive charged surface: 305.367  Negative charged surface: 48.4432  Volume: 164.875
  Hydrophobic surface: 286.157  Hydrophilic surface: 67.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00260489
ASINEX-ZINC02005415


MMs00260488
ASINEX-ZINC02005415