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OAKWOOD-ZINC04290671

 MMsINC code: MMs02551262
Type: Neutral
Formula: C7H18N2
SMILES:   N(CCC)CCNCC
InChI:   InChI=1/C7H18N2/c1-3-5-9-7-6-8-4-2/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.87907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.01939  SlogP: 0.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03629  Sterimol/B1: 2.4085  Sterimol/B2: 2.59968  Sterimol/B3: 2.64673
  Sterimol/B4: 3.1188  Sterimol/L: 14.5639 
 
 Surface and Volume Properties
  Accessible surface: 388.055  Positive charged surface: 323.894  Negative charged surface: 64.1609  Volume: 162.875
  Hydrophobic surface: 302.223  Hydrophilic surface: 85.832
 
 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


MMs02551263
OAKWOOD-ZINC04290671