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COMGENEX-ZINC06734984

 MMsINC code: MMs01197456
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N2O4/c1-25-9-8-22-21(24)11-16(14-6-7-19-20(10-14)27-13-26-19)17-12-23-18-5-3-2-4-15(17)18/h2-7,10,12,16,23H,8-9,11,13H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.5045  SlogP: 3.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138122  Sterimol/B1: 3.05247  Sterimol/B2: 3.54547  Sterimol/B3: 4.731
  Sterimol/B4: 10.2025  Sterimol/L: 17.5358 
 
 Surface and Volume Properties
  Accessible surface: 648.062  Positive charged surface: 463.379  Negative charged surface: 181.87  Volume: 350.625
  Hydrophobic surface: 518.253  Hydrophilic surface: 129.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.