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ASINEX-ZINC04226746

 MMsINC code: MMs00319277
Type: Neutral
Formula: C9H20N2
SMILES:   NCCCCN1CCCCC1
InChI:   InChI=1/C9H20N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.31436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.33748  SlogP: 1.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650833  Sterimol/B1: 2.87398  Sterimol/B2: 3.2243  Sterimol/B3: 3.41533
  Sterimol/B4: 4.28311  Sterimol/L: 13.3759 
 
 Surface and Volume Properties
  Accessible surface: 401.545  Positive charged surface: 352.49  Negative charged surface: 49.0553  Volume: 184.375
  Hydrophobic surface: 332.136  Hydrophilic surface: 69.409
 
 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


MMs00319278
ASINEX-ZINC04226746