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PUBCHEM-ZINC06885176

 MMsINC code: MMs03889547
Type: Neutral
Formula: C22H22N2O3
SMILES:   OCC(NC(=O)Cc1cc2c(cc1)cccc2)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H22N2O3/c25-15-20(22(27)23-14-16-6-2-1-3-7-16)24-21(26)13-17-10-11-18-8-4-5-9-19(18)12-17/h1-12,20,25H,13-15H2,(H,23,27)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.20829  SlogP: 2.44217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458669  Sterimol/B1: 2.16091  Sterimol/B2: 3.55672  Sterimol/B3: 5.12919
  Sterimol/B4: 6.23442  Sterimol/L: 20.5698 
 
 Surface and Volume Properties
  Accessible surface: 672.822  Positive charged surface: 409.119  Negative charged surface: 253.767  Volume: 358.125
  Hydrophobic surface: 550.863  Hydrophilic surface: 121.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.