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CHEMDIV-ZINC05067766

 MMsINC code: MMs00986700
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CCCOC1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H22N2O5/c1-24-17-6-3-2-5-16(17)19(12-22(24)26)27-10-4-7-21(25)23-13-15-8-9-18-20(11-15)29-14-28-18/h2-3,5-6,8-9,11-12H,4,7,10,13-14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.17487  SlogP: 3.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213562  Sterimol/B1: 2.75718  Sterimol/B2: 3.61479  Sterimol/B3: 3.96903
  Sterimol/B4: 7.50085  Sterimol/L: 21.9637 
 
 Surface and Volume Properties
  Accessible surface: 689.601  Positive charged surface: 469.991  Negative charged surface: 219.611  Volume: 368.75
  Hydrophobic surface: 537.186  Hydrophilic surface: 152.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.