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PUBCHEM-ZINC02044173

 MMsINC code: MMs02864283
Type: Neutral
Formula: C14H30N2O2
SMILES:   O(CC(C)C)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C14H30N2O2/c1-6-16(7-2)10-8-9-13(5)15-14(17)18-11-12(3)4/h12-13H,6-11H2,1-5H3,(H,15,17)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.75457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.406 g/mol  logS: -1.85374  SlogP: 2.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054681  Sterimol/B1: 2.52038  Sterimol/B2: 4.19743  Sterimol/B3: 5.67971
  Sterimol/B4: 5.7821  Sterimol/L: 16.7806 
 
 Surface and Volume Properties
  Accessible surface: 585.636  Positive charged surface: 451.329  Negative charged surface: 134.307  Volume: 293.875
  Hydrophobic surface: 432.721  Hydrophilic surface: 152.915
 
 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


MMs02864284
PUBCHEM-ZINC02044173