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IBS-ZINC04740233

 MMsINC code: MMs01891230
Type: Neutral
Formula: C22H22N2O3
SMILES:   O(CC)c1cc2c3N(C(=O)/C(=N\c4ccc(O)cc4)/c3c1)C(C=C2C)(C)C
InChI:   InChI=1/C22H22N2O3/c1-5-27-16-10-17-13(2)12-22(3,4)24-20(17)18(11-16)19(21(24)26)23-14-6-8-15(25)9-7-14/h6-12,25H,5H2,1-4H3/b23-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.48204  SlogP: 4.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072938  Sterimol/B1: 2.09112  Sterimol/B2: 3.41347  Sterimol/B3: 3.85212
  Sterimol/B4: 8.57634  Sterimol/L: 14.8614 
 
 Surface and Volume Properties
  Accessible surface: 599.101  Positive charged surface: 385.953  Negative charged surface: 213.148  Volume: 352.375
  Hydrophobic surface: 429.241  Hydrophilic surface: 169.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.