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CHEMBLOCK-ZINC00705175

 MMsINC code: MMs00506377
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C(=O)N1CC(O)CC1C(=O)Nc1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C20H22N2O4/c1-13-8-9-15(10-14(13)2)21-19(24)18-11-16(23)12-22(18)20(25)26-17-6-4-3-5-7-17/h3-10,16,18,23H,11-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.55861  SlogP: 2.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936947  Sterimol/B1: 2.92894  Sterimol/B2: 5.18457  Sterimol/B3: 5.24177
  Sterimol/B4: 8.22745  Sterimol/L: 15.9724 
 
 Surface and Volume Properties
  Accessible surface: 644.789  Positive charged surface: 407.499  Negative charged surface: 237.289  Volume: 340.875
  Hydrophobic surface: 543.063  Hydrophilic surface: 101.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.