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ASINEX-ZINC04944809

 MMsINC code: MMs00409642
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(Cc1cc(ccc1)C)c1ccc(cc1OC)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C22H22N4O4/c1-12-4-3-5-13(8-12)11-30-16-7-6-14(9-17(16)29-2)15-10-18(27)24-20-19(15)21(28)26-22(23)25-20/h3-9,15H,10-11H2,1-2H3,(H4,23,24,25,26,27,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -5.228  SlogP: 2.10862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124298  Sterimol/B1: 4.36224  Sterimol/B2: 4.96597  Sterimol/B3: 5.44665
  Sterimol/B4: 5.97282  Sterimol/L: 18.1311 
 
 Surface and Volume Properties
  Accessible surface: 679.937  Positive charged surface: 450.809  Negative charged surface: 229.128  Volume: 374.125
  Hydrophobic surface: 436.477  Hydrophilic surface: 243.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.