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NCID-ZINC01755896

 MMsINC code: MMs02364571
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NCCN(CC)CC)C
InChI:   InChI=1/C8H18N2O/c1-4-10(5-2)7-6-9-8(3)11/h4-7H2,1-3H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.32278  SlogP: 0.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742811  Sterimol/B1: 2.20777  Sterimol/B2: 2.54135  Sterimol/B3: 3.5155
  Sterimol/B4: 6.5757  Sterimol/L: 12.1541 
 
 Surface and Volume Properties
  Accessible surface: 404.066  Positive charged surface: 299.509  Negative charged surface: 104.557  Volume: 178.5
  Hydrophobic surface: 300.525  Hydrophilic surface: 103.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02364572
NCID-ZINC01755896