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ASINEX-ZINC01848438

 MMsINC code: MMs00259158
Type: Neutral
Formula: C9H20N2
SMILES:   N(CCCN1CCCCC1)C
InChI:   InChI=1/C9H20N2/c1-10-6-5-9-11-7-3-2-4-8-11/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.21129  SlogP: 1.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623715  Sterimol/B1: 2.94203  Sterimol/B2: 3.14061  Sterimol/B3: 3.70721
  Sterimol/B4: 3.96218  Sterimol/L: 13.5512 
 
 Surface and Volume Properties
  Accessible surface: 402.731  Positive charged surface: 365.67  Negative charged surface: 37.0606  Volume: 184.625
  Hydrophobic surface: 375.573  Hydrophilic surface: 27.158
 
 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


MMs00259159
ASINEX-ZINC01848438