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ACROSORGANICS-ZINC01688366

MMsINC code: MMs00010987

Type: Neutral
Formula: C7H18N2
SMILES:   N(CCCN)(CC)CC
InChI:   InChI=1/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.50785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.03598  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104871  Sterimol/B1: 2.14982  Sterimol/B2: 2.54924  Sterimol/B3: 3.45064
  Sterimol/B4: 6.64005  Sterimol/L: 10.8865 
 
 Surface and Volume Properties
  Accessible surface: 366.415  Positive charged surface: 301.227  Negative charged surface: 65.1884  Volume: 160.75
  Hydrophobic surface: 250.991  Hydrophilic surface: 115.424
 
 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


MMs00010988
ACROSORGANICS-ZINC01688366