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PUBCHEM-ZINC06294277

 MMsINC code: MMs03662069
Type: Tautomer
Formula: C24H22N2O5
SMILES:   o1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1cc(OCCC)ccc1
InChI:   InChI=1/C24H22N2O5/c1-2-11-30-18-8-3-7-17(13-18)22(27)20-21(19-9-5-12-31-19)26(24(29)23(20)28)15-16-6-4-10-25-14-16/h3-10,12-14,21,27H,2,11,15H2,1H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.70329  SlogP: 4.4472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114102  Sterimol/B1: 4.11186  Sterimol/B2: 4.49854  Sterimol/B3: 5.13042
  Sterimol/B4: 6.37158  Sterimol/L: 19.2116 
 
 Surface and Volume Properties
  Accessible surface: 673.601  Positive charged surface: 421.497  Negative charged surface: 252.104  Volume: 392.875
  Hydrophobic surface: 505.447  Hydrophilic surface: 168.154
 
 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:


MMs03662067
PUBCHEM-ZINC06294277