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IBS-ZINC01861077

 MMsINC code: MMs01779055
Type: Neutral
Formula: C23H20N4O3
SMILES:   o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20N4O3/c28-22(24-13-12-21-25-17-9-4-5-10-18(17)26-21)19(15-16-7-2-1-3-8-16)27-23(29)20-11-6-14-30-20/h1-11,14-15H,12-13H2,(H,24,28)(H,25,26)(H,27,29)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.87531  SlogP: 3.28567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293584  Sterimol/B1: 3.36246  Sterimol/B2: 3.37049  Sterimol/B3: 3.9328
  Sterimol/B4: 9.86516  Sterimol/L: 19.6108 
 
 Surface and Volume Properties
  Accessible surface: 706.124  Positive charged surface: 394.891  Negative charged surface: 311.234  Volume: 377.875
  Hydrophobic surface: 588.557  Hydrophilic surface: 117.567
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.