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PUBCHEM-ZINC02013986

 MMsINC code: MMs02850837
Type: Neutral
Formula: C9H20N2
SMILES:   N(CCCCN)C1CCCC1
InChI:   InChI=1/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.06312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.4083  SlogP: 1.2575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058099  Sterimol/B1: 2.46912  Sterimol/B2: 2.92498  Sterimol/B3: 2.9324
  Sterimol/B4: 4.38837  Sterimol/L: 14.1128 
 
 Surface and Volume Properties
  Accessible surface: 413.773  Positive charged surface: 348.542  Negative charged surface: 65.2314  Volume: 184.375
  Hydrophobic surface: 334.473  Hydrophilic surface: 79.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02850838
PUBCHEM-ZINC02013986