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ACROSORGANICS-ZINC04886739

 MMsINC code: MMs00018618
Type: Neutral
Formula: C7H18N2O
SMILES:   OC(CN(C)C)CN(C)C
InChI:   InChI=1/C7H18N2O/c1-8(2)5-7(10)6-9(3)4/h7,10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.81622  SlogP: -0.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883583  Sterimol/B1: 2.54255  Sterimol/B2: 2.69152  Sterimol/B3: 3.70813
  Sterimol/B4: 4.1368  Sterimol/L: 12.0411 
 
 Surface and Volume Properties
  Accessible surface: 371.44  Positive charged surface: 350.829  Negative charged surface: 20.6118  Volume: 167.5
  Hydrophobic surface: 327.654  Hydrophilic surface: 43.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00018619
ACROSORGANICS-ZINC04886739