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PUBCHEM-ZINC05725182

 MMsINC code: MMs03360243
Type: Neutral
Formula: C24H21N3O3
SMILES:   Oc1cc(ccc1)C(=O)N\N=C(/C)\c1ccc(NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C24H21N3O3/c1-17(26-27-24(30)20-8-5-9-22(28)16-20)19-11-13-21(14-12-19)25-23(29)15-10-18-6-3-2-4-7-18/h2-16,28H,1H3,(H,25,29)(H,27,30)/b15-10+,26-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.95817  SlogP: 4.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418006  Sterimol/B1: 2.03348  Sterimol/B2: 3.48425  Sterimol/B3: 4.16432
  Sterimol/B4: 11.2399  Sterimol/L: 19.3616 
 
 Surface and Volume Properties
  Accessible surface: 711.246  Positive charged surface: 381.799  Negative charged surface: 329.447  Volume: 387.625
  Hydrophobic surface: 549.909  Hydrophilic surface: 161.337
 
 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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Ions/Tautomers related molecules: no related molecules available.