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CHEMBRIDGE-ZINC01082120

 MMsINC code: MMs00659531
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C22H24N2O4/c1-3-27-18-11-7-10-17(14-18)20-19(15(2)23-22(26)24-20)21(25)28-13-12-16-8-5-4-6-9-16/h4-11,14,20H,3,12-13H2,1-2H3,(H2,23,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.72452  SlogP: 3.59457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090489  Sterimol/B1: 2.34629  Sterimol/B2: 3.08798  Sterimol/B3: 4.08006
  Sterimol/B4: 9.59332  Sterimol/L: 16.5404 
 
 Surface and Volume Properties
  Accessible surface: 637.466  Positive charged surface: 395.741  Negative charged surface: 241.725  Volume: 367.125
  Hydrophobic surface: 496.095  Hydrophilic surface: 141.371
 
 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.