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CHEMDIV-ZINC02923476

 MMsINC code: MMs00891841
Type: Neutral
Formula: C20H22N2O4
SMILES:   Oc1ccc(cc1NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C
InChI:   InChI=1/C20H22N2O4/c1-14-9-10-18(23)16(12-14)21-19(24)17-8-5-11-22(17)20(25)26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17,23H,5,8,11,13H2,1H3,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.16262  SlogP: 3.70672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495072  Sterimol/B1: 2.03369  Sterimol/B2: 3.08591  Sterimol/B3: 3.92298
  Sterimol/B4: 9.64059  Sterimol/L: 18.2807 
 
 Surface and Volume Properties
  Accessible surface: 652.151  Positive charged surface: 425.334  Negative charged surface: 226.817  Volume: 341.625
  Hydrophobic surface: 547.87  Hydrophilic surface: 104.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.