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CHEMBRIDGE-ZINC00637102

 MMsINC code: MMs00637302
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(C(C(CC)C)C(=O)Nc2ccc(cc2)C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C22H22N2O5/c1-4-13(2)18(24-20(26)16-7-5-6-8-17(16)21(24)27)19(25)23-15-11-9-14(10-12-15)22(28)29-3/h5-13,18H,4H2,1-3H3,(H,23,25)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.55886  SlogP: 3.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107126  Sterimol/B1: 2.35238  Sterimol/B2: 2.48093  Sterimol/B3: 6.77594
  Sterimol/B4: 8.49858  Sterimol/L: 18.154 
 
 Surface and Volume Properties
  Accessible surface: 648.774  Positive charged surface: 399.128  Negative charged surface: 249.646  Volume: 372
  Hydrophobic surface: 491.428  Hydrophilic surface: 157.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.