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PUBCHEM-ZINC05821180

 MMsINC code: MMs03400211
Type: Neutral
Formula: C22H34N2O4
SMILES:   OC(=O)CCC(NC(=O)c1cc(C)c(cc1)C)C(=O)N(CCCC)CCCC
InChI:   InChI=1/C22H34N2O4/c1-5-7-13-24(14-8-6-2)22(28)19(11-12-20(25)26)23-21(27)18-10-9-16(3)17(4)15-18/h9-10,15,19H,5-8,11-14H2,1-4H3,(H,23,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -4.71336  SlogP: 3.69544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137538  Sterimol/B1: 2.15757  Sterimol/B2: 5.16025  Sterimol/B3: 5.74879
  Sterimol/B4: 10.4262  Sterimol/L: 17.7432 
 
 Surface and Volume Properties
  Accessible surface: 734.343  Positive charged surface: 485.347  Negative charged surface: 248.996  Volume: 403
  Hydrophobic surface: 539.735  Hydrophilic surface: 194.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03400212
PUBCHEM-ZINC05821180