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IBS-ZINC02341983

 MMsINC code: MMs01837608
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)=131.113 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: 0.0538664  Sterimol/B1: 2.47461  Sterimol/B2: 4.27244  Sterimol/B3: 5.17035
  Sterimol/B4: 5.7415  Sterimol/L: 16.9751 
 
 Surface and Volume Properties
  Accessible surface: 596.359  Positive charged surface: 412.229  Negative charged surface: 184.13  Volume: 348.625
  Hydrophobic surface: 499.509  Hydrophilic surface: 96.85
 
 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.