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ANALYTICONDISCOVERY-ZINC04236461

 MMsINC code: MMs00032302
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NCc2ccccc2)C1
InChI:   InChI=1/C20H22N2O4/c23-20(22-15-9-5-2-6-10-15)26-17-13-25-18-16(12-24-19(17)18)21-11-14-7-3-1-4-8-14/h1-10,16-19,21H,11-13H2,(H,22,23)/t16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -3.78159  SlogP: 2.8261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037929  Sterimol/B1: 2.78674  Sterimol/B2: 3.07615  Sterimol/B3: 4.4747
  Sterimol/B4: 4.71985  Sterimol/L: 21.7238 
 
 Surface and Volume Properties
  Accessible surface: 643.668  Positive charged surface: 428.22  Negative charged surface: 215.448  Volume: 340.375
  Hydrophobic surface: 547.867  Hydrophilic surface: 95.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.