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ENAMINE-ZINC03272292

 MMsINC code: MMs01343262
Type: Tautomer
Formula: C25H22N2O3
SMILES:   O(C)c1cc(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2cc(C)c(cc2)C)ccc1
InChI:   InChI=1/C25H22N2O3/c1-16-11-12-19(13-17(16)2)27-24(28)22-10-5-4-9-21(22)23(25(27)29)15-26-18-7-6-8-20(14-18)30-3/h4-15,26H,1-3H3/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.62977  SlogP: 4.95204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490455  Sterimol/B1: 3.0184  Sterimol/B2: 3.58324  Sterimol/B3: 4.80646
  Sterimol/B4: 9.13635  Sterimol/L: 20.0623 
 
 Surface and Volume Properties
  Accessible surface: 675.373  Positive charged surface: 398.867  Negative charged surface: 276.507  Volume: 384.875
  Hydrophobic surface: 600.608  Hydrophilic surface: 74.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01343261
ENAMINE-ZINC03272292