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OAKWOOD-ZINC04290674

 MMsINC code: MMs02551268
Type: Neutral
Formula: C7H16N2
SMILES:   N(CCNCC)C1CC1
InChI:   InChI=1/C7H16N2/c1-2-8-5-6-9-7-3-4-7/h7-9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.00401  SlogP: 0.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560586  Sterimol/B1: 2.64586  Sterimol/B2: 2.70226  Sterimol/B3: 3.14948
  Sterimol/B4: 3.20861  Sterimol/L: 13.1048 
 
 Surface and Volume Properties
  Accessible surface: 376.853  Positive charged surface: 299.872  Negative charged surface: 76.9811  Volume: 156.5
  Hydrophobic surface: 273.806  Hydrophilic surface: 103.047
 
 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


MMs02551269
OAKWOOD-ZINC04290674