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PUBCHEM-ZINC06079811

 MMsINC code: MMs03532401
Type: Tautomer
Formula: C22H20N4O4
SMILES:   Oc1cc(ccc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C22H20N4O4/c27-17-4-1-3-16(13-17)19-18(20(28)15-5-7-23-8-6-15)21(29)22(30)26(19)11-2-10-25-12-9-24-14-25/h1,3-9,12-14,19,27-28H,2,10-11H2/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -2.73685  SlogP: 2.8576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104706  Sterimol/B1: 2.91048  Sterimol/B2: 4.38325  Sterimol/B3: 5.10125
  Sterimol/B4: 7.1308  Sterimol/L: 16.9305 
 
 Surface and Volume Properties
  Accessible surface: 641.664  Positive charged surface: 455.927  Negative charged surface: 185.737  Volume: 373.625
  Hydrophobic surface: 444.466  Hydrophilic surface: 197.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03532398
PUBCHEM-ZINC06079811