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ASINEX-ZINC04512508

 MMsINC code: MMs00346866
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccccc1NC(=O)COC(=O)C1CC(=O)N(C1)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H24N2O5/c1-14-8-15(2)10-17(9-14)24-12-16(11-21(24)26)22(27)29-13-20(25)23-18-6-4-5-7-19(18)28-3/h4-10,16H,11-13H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.67104  SlogP: 2.84684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361712  Sterimol/B1: 2.12339  Sterimol/B2: 3.46249  Sterimol/B3: 5.13631
  Sterimol/B4: 6.78822  Sterimol/L: 21.1766 
 
 Surface and Volume Properties
  Accessible surface: 714.296  Positive charged surface: 471.263  Negative charged surface: 243.033  Volume: 378.625
  Hydrophobic surface: 593.95  Hydrophilic surface: 120.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.