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CHEMDIV-ZINC06309628

 MMsINC code: MMs00998403
Type: Neutral
Formula: C24H18N4O3
SMILES:   O=C1N(C(=O)CC1)c1cc(ccc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H18N4O3/c29-21-12-13-22(30)28(21)16-7-5-6-15(14-16)24(31)27-18-9-2-1-8-17(18)23-25-19-10-3-4-11-20(19)26-23/h1-11,14H,12-13H2,(H,25,26)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -6.85632  SlogP: 4.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233694  Sterimol/B1: 2.7585  Sterimol/B2: 3.38152  Sterimol/B3: 3.39849
  Sterimol/B4: 10.7504  Sterimol/L: 17.8958 
 
 Surface and Volume Properties
  Accessible surface: 659.65  Positive charged surface: 362.124  Negative charged surface: 297.527  Volume: 378.75
  Hydrophobic surface: 525.349  Hydrophilic surface: 134.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.