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PUBCHEM-ZINC03641392

 MMsINC code: MMs03031302
Type: Tautomer
Formula: C22H20N4O3
SMILES:   O=C/1N(CC)C(=O)N\C\1=C/c1c2c(n(c1)CC(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C22H20N4O3/c1-2-26-21(28)18(24-22(26)29)12-15-13-25(19-11-7-6-10-17(15)19)14-20(27)23-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,23,27)(H,24,29)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.88131  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103942  Sterimol/B1: 2.21954  Sterimol/B2: 3.09793  Sterimol/B3: 5.17548
  Sterimol/B4: 11.0507  Sterimol/L: 17.5091 
 
 Surface and Volume Properties
  Accessible surface: 667.08  Positive charged surface: 400.795  Negative charged surface: 261.173  Volume: 366.125
  Hydrophobic surface: 512.677  Hydrophilic surface: 154.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03031301
PUBCHEM-ZINC03641392