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CHEMBLOCK-ZINC03624621

 MMsINC code: MMs00538718
Type: Neutral
Formula: C22H22N2O3
SMILES:   O1C(C(NC(=O)c2nc3c(cc2)cccc3)COC1(C)C)c1ccccc1
InChI:   InChI=1/C22H22N2O3/c1-22(2)26-14-19(20(27-22)16-9-4-3-5-10-16)24-21(25)18-13-12-15-8-6-7-11-17(15)23-18/h3-13,19-20H,14H2,1-2H3,(H,24,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.18487  SlogP: 3.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210731  Sterimol/B1: 2.50035  Sterimol/B2: 2.58054  Sterimol/B3: 6.9637
  Sterimol/B4: 9.22353  Sterimol/L: 15.356 
 
 Surface and Volume Properties
  Accessible surface: 617.218  Positive charged surface: 363.495  Negative charged surface: 248.034  Volume: 352.75
  Hydrophobic surface: 523.413  Hydrophilic surface: 93.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.