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CHEMBRIDGE-ZINC04820168

 MMsINC code: MMs00792352
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)21(26)19-20(17-6-5-7-18(14-17)29-4)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,20,26H,12-13H2,1-4H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.28479  SlogP: 3.08242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276756  Sterimol/B1: 2.26664  Sterimol/B2: 4.93398  Sterimol/B3: 6.88344
  Sterimol/B4: 8.27242  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 636.646  Positive charged surface: 458.196  Negative charged surface: 178.45  Volume: 385.75
  Hydrophobic surface: 521.596  Hydrophilic surface: 115.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00792350
CHEMBRIDGE-ZINC04820168