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ANALYTICONDISCOVERY-ZINC03842064

 MMsINC code: MMs00028858
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)c2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C22H26N2O4/c1-24(2)17-10-8-16(9-11-17)22(25)23-18-13-27-21-19(14-28-20(18)21)26-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,23,25)/t18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.95192  SlogP: 2.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400144  Sterimol/B1: 3.36917  Sterimol/B2: 3.82099  Sterimol/B3: 4.43071
  Sterimol/B4: 5.1007  Sterimol/L: 22.3791 
 
 Surface and Volume Properties
  Accessible surface: 695.222  Positive charged surface: 497.694  Negative charged surface: 197.528  Volume: 376.25
  Hydrophobic surface: 623.261  Hydrophilic surface: 71.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.