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PUBCHEM-ZINC05441124

MMsINC code: MMs03269830

Type: Neutral
Formula: C19H32N2O4
SMILES:   O(CCC(C)C)c1ccccc1C(=O)NCCCN(CCO)CCO
InChI:   InChI=1/C19H32N2O4/c1-16(2)8-15-25-18-7-4-3-6-17(18)19(24)20-9-5-10-21(11-13-22)12-14-23/h3-4,6-7,16,22-23H,5,8-15H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.475 g/mol  logS: -2.83539  SlogP: 1.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372321  Sterimol/B1: 2.18171  Sterimol/B2: 2.78431  Sterimol/B3: 4.86147
  Sterimol/B4: 9.37351  Sterimol/L: 19.2515 
 
 Surface and Volume Properties
  Accessible surface: 700.291  Positive charged surface: 546.011  Negative charged surface: 154.28  Volume: 367.25
  Hydrophobic surface: 532.974  Hydrophilic surface: 167.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03269831
PUBCHEM-ZINC05441124