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ASINEX-ZINC00908977

 MMsINC code: MMs00216121
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C1NC(=O)NC(C)=C1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C23H22N4O4/c1-14-19(22(28)31-3)21(25-23(29)24-14)18-13-27(16-7-5-4-6-8-16)26-20(18)15-9-11-17(30-2)12-10-15/h4-13,21H,1-3H3,(H2,24,25,29)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.11703  SlogP: 3.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190567  Sterimol/B1: 2.38904  Sterimol/B2: 4.69812  Sterimol/B3: 6.15202
  Sterimol/B4: 11.3135  Sterimol/L: 17.0753 
 
 Surface and Volume Properties
  Accessible surface: 680.621  Positive charged surface: 430.669  Negative charged surface: 249.952  Volume: 392
  Hydrophobic surface: 547.709  Hydrophilic surface: 132.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.