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CHEMBRIDGE-ZINC02835622

 MMsINC code: MMs00722689
Type: Neutral
Formula: C25H18N4O3
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H18N4O3/c30-24(17-7-4-9-19(15-17)27-25(31)22-12-5-13-32-22)26-18-8-3-6-16(14-18)23-28-20-10-1-2-11-21(20)29-23/h1-15H,(H,26,30)(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.444 g/mol  logS: -8.18179  SlogP: 5.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038269  Sterimol/B1: 2.90715  Sterimol/B2: 2.96287  Sterimol/B3: 4.30865
  Sterimol/B4: 9.79603  Sterimol/L: 19.4341 
 
 Surface and Volume Properties
  Accessible surface: 720.521  Positive charged surface: 381.389  Negative charged surface: 339.131  Volume: 393.375
  Hydrophobic surface: 597.263  Hydrophilic surface: 123.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.