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IBS-ZINC04740241

 MMsINC code: MMs01891234
Type: Neutral
Formula: C22H22N2O3
SMILES:   O1CCOc2c1cc(\N=C/1\c3c4N(C\1=O)C(CC(c4ccc3)C)(C)C)cc2
InChI:   InChI=1/C22H22N2O3/c1-13-12-22(2,3)24-20-15(13)5-4-6-16(20)19(21(24)25)23-14-7-8-17-18(11-14)27-10-9-26-17/h4-8,11,13H,9-10,12H2,1-3H3/b23-19+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.65824  SlogP: 4.211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730109  Sterimol/B1: 2.33976  Sterimol/B2: 2.97009  Sterimol/B3: 4.75838
  Sterimol/B4: 7.74099  Sterimol/L: 16.0397 
 
 Surface and Volume Properties
  Accessible surface: 587.61  Positive charged surface: 398.965  Negative charged surface: 188.645  Volume: 345.375
  Hydrophobic surface: 466.855  Hydrophilic surface: 120.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.