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ASINEX-ZINC02557094

 MMsINC code: MMs00274757
Type: Neutral
Formula: C8H18N2
SMILES:   NCCCCN1CCCC1
InChI:   InChI=1/C8H18N2/c9-5-1-2-6-10-7-3-4-8-10/h1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.52235 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: 0.0645293  Sterimol/B1: 2.21198  Sterimol/B2: 2.78633  Sterimol/B3: 3.03453
  Sterimol/B4: 4.5932  Sterimol/L: 12.8632 
 
 Surface and Volume Properties
  Accessible surface: 377.616  Positive charged surface: 331.902  Negative charged surface: 45.7136  Volume: 168.875
  Hydrophobic surface: 305.385  Hydrophilic surface: 72.231
 
 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


MMs00274758
ASINEX-ZINC02557094