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CHEMBLOCK-ZINC04653256

 MMsINC code: MMs00567605
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(NC(=O)C)cc1)CC(OCC)=O
InChI:   InChI=1/C22H26N2O5/c1-4-28-19-12-8-16(9-13-19)20(14-21(26)29-5-2)24-22(27)17-6-10-18(11-7-17)23-15(3)25/h6-13,20H,4-5,14H2,1-3H3,(H,23,25)(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.50325  SlogP: 3.5635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447697  Sterimol/B1: 2.21388  Sterimol/B2: 3.38709  Sterimol/B3: 4.09029
  Sterimol/B4: 12.6983  Sterimol/L: 18.9846 
 
 Surface and Volume Properties
  Accessible surface: 729.31  Positive charged surface: 474.487  Negative charged surface: 254.823  Volume: 390.75
  Hydrophobic surface: 565.449  Hydrophilic surface: 163.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.