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NCID-ZINC01709046

 MMsINC code: MMs02336721
Type: Neutral
Formula: C7H18N2O
SMILES:   OC(CCCN)CCCN
InChI:   InChI=1/C7H18N2O/c8-5-1-3-7(10)4-2-6-9/h7,10H,1-6,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.127902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.4222  SlogP: -0.1749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616701  Sterimol/B1: 2.42146  Sterimol/B2: 2.62032  Sterimol/B3: 3.06761
  Sterimol/B4: 3.4282  Sterimol/L: 14.1746 
 
 Surface and Volume Properties
  Accessible surface: 388.549  Positive charged surface: 331.093  Negative charged surface: 57.4556  Volume: 166.25
  Hydrophobic surface: 216.877  Hydrophilic surface: 171.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02336722
NCID-ZINC01709046