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ASINEX-ZINC06679796

 MMsINC code: MMs00443813
Type: Neutral
Formula: C9H20N2
SMILES:   N(CCN(C)C)C1CCCC1
InChI:   InChI=1/C9H20N2/c1-11(2)8-7-10-9-5-3-4-6-9/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.21129  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971018  Sterimol/B1: 2.45926  Sterimol/B2: 2.55889  Sterimol/B3: 3.69998
  Sterimol/B4: 4.34215  Sterimol/L: 13.0282 
 
 Surface and Volume Properties
  Accessible surface: 402.713  Positive charged surface: 360.611  Negative charged surface: 42.1028  Volume: 186.875
  Hydrophobic surface: 384.825  Hydrophilic surface: 17.888
 
 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


MMs00443815
ASINEX-ZINC06679796


MMs00443814
ASINEX-ZINC06679796