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OAKWOOD-ZINC04290659

 MMsINC code: MMs02551238
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCCCC)CCNC
InChI:   InChI=1/C8H20N2/c1-3-4-5-6-10-8-7-9-2/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.57703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.68384  SlogP: 0.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030887  Sterimol/B1: 2.6028  Sterimol/B2: 2.61395  Sterimol/B3: 2.63918
  Sterimol/B4: 3.08315  Sterimol/L: 15.7823 
 
 Surface and Volume Properties
  Accessible surface: 420.206  Positive charged surface: 372.246  Negative charged surface: 47.959  Volume: 181.25
  Hydrophobic surface: 350.908  Hydrophilic surface: 69.298
 
 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


MMs02551239
OAKWOOD-ZINC04290659


MMs02551240
OAKWOOD-ZINC04290659