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PUBCHEM-ZINC02013333

 MMsINC code: MMs02850512
Type: Neutral
Formula: C9H20N2O2
SMILES:   O(CCC)C(=O)NCCCN(C)C
InChI:   InChI=1/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -0.46857  SlogP: 1.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252539  Sterimol/B1: 2.81859  Sterimol/B2: 2.97402  Sterimol/B3: 3.19559
  Sterimol/B4: 3.49249  Sterimol/L: 16.8292 
 
 Surface and Volume Properties
  Accessible surface: 461.392  Positive charged surface: 395.841  Negative charged surface: 65.5511  Volume: 205.75
  Hydrophobic surface: 369.638  Hydrophilic surface: 91.754
 
 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


MMs02850513
PUBCHEM-ZINC02013333