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AURORAFEINCHEMIE-ZINC06666475

 MMsINC code: MMs00478851
Type: Tautomer
Formula: C24H19N3O4
SMILES:   O=C1N(C(=O)/C(=C(/O)\Nc2ccccc2)/C1C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19N3O4/c28-21(25-16-10-4-1-5-11-16)19-20(22(29)26-17-12-6-2-7-13-17)24(31)27(23(19)30)18-14-8-3-9-15-18/h1-15,19,26,29H,(H,25,28)/b22-20-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -5.60629  SlogP: 3.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103219  Sterimol/B1: 2.097  Sterimol/B2: 3.79324  Sterimol/B3: 4.05903
  Sterimol/B4: 11.1247  Sterimol/L: 16.9411 
 
 Surface and Volume Properties
  Accessible surface: 686.748  Positive charged surface: 371.294  Negative charged surface: 315.454  Volume: 384.75
  Hydrophobic surface: 580.278  Hydrophilic surface: 106.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00478850
AURORAFEINCHEMIE-ZINC06666475