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ASINEX-ZINC01572947

 MMsINC code: MMs00255323
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C22H26N2O5/c1-15(2)19(21(26)27)24-20(25)18(13-16-9-5-3-6-10-16)23-22(28)29-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.33636  SlogP: 3.01587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769226  Sterimol/B1: 2.50886  Sterimol/B2: 3.67545  Sterimol/B3: 5.45414
  Sterimol/B4: 8.44408  Sterimol/L: 18.0588 
 
 Surface and Volume Properties
  Accessible surface: 670.948  Positive charged surface: 414.264  Negative charged surface: 256.685  Volume: 384.625
  Hydrophobic surface: 482.954  Hydrophilic surface: 187.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00255324
ASINEX-ZINC01572947