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PUBCHEM-ZINC05596578

 MMsINC code: MMs03318466
Type: Neutral
Formula: C24H19N3O3
SMILES:   O(Cc1ccccc1)c1ccc(nc1)\C=C/1\NC(=O)/C(/NC\1=O)=C/c1ccccc1
InChI:   InChI=1/C24H19N3O3/c28-23-21(13-17-7-3-1-4-8-17)26-24(29)22(27-23)14-19-11-12-20(15-25-19)30-16-18-9-5-2-6-10-18/h1-15H,16H2,(H,26,29)(H,27,28)/b21-13+,22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.47612  SlogP: 3.555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380368  Sterimol/B1: 2.57245  Sterimol/B2: 3.49025  Sterimol/B3: 3.8855
  Sterimol/B4: 6.64399  Sterimol/L: 22.1607 
 
 Surface and Volume Properties
  Accessible surface: 684.817  Positive charged surface: 409.652  Negative charged surface: 275.164  Volume: 377
  Hydrophobic surface: 567.975  Hydrophilic surface: 116.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.