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PUBCHEM-ZINC02044175

 MMsINC code: MMs02864287
Type: Neutral
Formula: C13H28N2O2
SMILES:   O(CCC)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C13H28N2O2/c1-5-11-17-13(16)14-12(4)9-8-10-15(6-2)7-3/h12H,5-11H2,1-4H3,(H,14,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.607277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.379 g/mol  logS: -1.65197  SlogP: 2.6331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452457  Sterimol/B1: 3.05207  Sterimol/B2: 3.36372  Sterimol/B3: 3.5782
  Sterimol/B4: 7.74346  Sterimol/L: 16.8523 
 
 Surface and Volume Properties
  Accessible surface: 569.555  Positive charged surface: 442.086  Negative charged surface: 127.469  Volume: 274.75
  Hydrophobic surface: 428.832  Hydrophilic surface: 140.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864288
PUBCHEM-ZINC02044175