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PUBCHEM-ZINC05997816

 MMsINC code: MMs03481838
Type: Neutral
Formula: C7H18N2O
SMILES:   O(CCCNCCCN)C
InChI:   InChI=1/C7H18N2O/c1-10-7-3-6-9-5-2-4-8/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.40498  SlogP: -0.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317958  Sterimol/B1: 2.36717  Sterimol/B2: 2.48943  Sterimol/B3: 2.60339
  Sterimol/B4: 2.73423  Sterimol/L: 15.4384 
 
 Surface and Volume Properties
  Accessible surface: 403.159  Positive charged surface: 365.509  Negative charged surface: 37.6491  Volume: 168.25
  Hydrophobic surface: 307.314  Hydrophilic surface: 95.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03481839
PUBCHEM-ZINC05997816