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NCID-ZINC01628322

 MMsINC code: MMs02274156
Type: Neutral
Formula: C9H20N2O2
SMILES:   O(CC)C(=O)NCCN(CC)CC
InChI:   InChI=1/C9H20N2O2/c1-4-11(5-2)8-7-10-9(12)13-6-3/h4-8H2,1-3H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.00531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -0.71945  SlogP: 1.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044757  Sterimol/B1: 2.18833  Sterimol/B2: 2.53898  Sterimol/B3: 3.62907
  Sterimol/B4: 6.59025  Sterimol/L: 14.7217 
 
 Surface and Volume Properties
  Accessible surface: 456.664  Positive charged surface: 355.19  Negative charged surface: 101.474  Volume: 206.625
  Hydrophobic surface: 320.215  Hydrophilic surface: 136.449
 
 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


MMs02274157
NCID-ZINC01628322