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ENAMINE-ZINC05658023

 MMsINC code: MMs01631164
Type: Tautomer
Formula: C25H20N2O4
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H20N2O4/c1-15-11-12-17(13-16(15)2)27-23(28)19-8-4-3-7-18(19)21(24(27)29)14-26-22-10-6-5-9-20(22)25(30)31/h3-14,26H,1-2H3,(H,30,31)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.54879  SlogP: 4.64164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058288  Sterimol/B1: 3.20203  Sterimol/B2: 3.94708  Sterimol/B3: 4.6207
  Sterimol/B4: 8.49422  Sterimol/L: 18.029 
 
 Surface and Volume Properties
  Accessible surface: 669.182  Positive charged surface: 366.805  Negative charged surface: 302.378  Volume: 386.125
  Hydrophobic surface: 533.053  Hydrophilic surface: 136.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01631163
ENAMINE-ZINC05658023