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OAKWOOD-ZINC04290676

 MMsINC code: MMs02551272
Type: Neutral
Formula: C7H18N2
SMILES:   N(C(C)C)CCNCC
InChI:   InChI=1/C7H18N2/c1-4-8-5-6-9-7(2)3/h7-9H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.25685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.10605  SlogP: 0.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661359  Sterimol/B1: 2.65817  Sterimol/B2: 3.2068  Sterimol/B3: 3.2119
  Sterimol/B4: 3.79397  Sterimol/L: 13.2139 
 
 Surface and Volume Properties
  Accessible surface: 382.295  Positive charged surface: 306.723  Negative charged surface: 75.5719  Volume: 161.75
  Hydrophobic surface: 281.913  Hydrophilic surface: 100.382
 
 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


MMs02551273
OAKWOOD-ZINC04290676