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PUBCHEM-ZINC06273132

 MMsINC code: MMs03651967
Type: Ionized
Formula: C23H35N2O4-
SMILES:   O=C([O-])c1cc(NC(=O)C(CCC)CCC)cc(NC(=O)C(CCC)CCC)c1
InChI:   InChI=1/C23H36N2O4/c1-5-9-16(10-6-2)21(26)24-19-13-18(23(28)29)14-20(15-19)25-22(27)17(11-7-3)12-8-4/h13-17H,5-12H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -6.96247  SlogP: 4.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151962  Sterimol/B1: 3.17319  Sterimol/B2: 5.58823  Sterimol/B3: 7.76175
  Sterimol/B4: 7.9854  Sterimol/L: 19.1617 
 
 Surface and Volume Properties
  Accessible surface: 792.199  Positive charged surface: 530.124  Negative charged surface: 262.074  Volume: 425.625
  Hydrophobic surface: 561.352  Hydrophilic surface: 230.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03651966
PUBCHEM-ZINC06273132