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CHEMBLOCK-ZINC01102402

MMsINC code: MMs00516432

Type: Tautomer
Formula: C25H20N2O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(C1=O)c1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C25H20N2O4/c1-16(28)26-19-12-14-20(15-13-19)27-22(17-8-4-2-5-9-17)21(24(30)25(27)31)23(29)18-10-6-3-7-11-18/h2-15,21-22H,1H3,(H,26,28)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.79425  SlogP: 3.8966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886316  Sterimol/B1: 3.28813  Sterimol/B2: 4.19139  Sterimol/B3: 4.83956
  Sterimol/B4: 7.66611  Sterimol/L: 17.613 
 
 Surface and Volume Properties
  Accessible surface: 636.018  Positive charged surface: 358.643  Negative charged surface: 277.375  Volume: 384.75
  Hydrophobic surface: 488.38  Hydrophilic surface: 147.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00516430
CHEMBLOCK-ZINC01102402