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ANALYTICONDISCOVERY-ZINC04260232

 MMsINC code: MMs00034323
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C)c1ccc(cc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(O)cc1
InChI:   InChI=1/C22H23N3O5/c1-30-17-8-4-15(5-9-17)21(28)24-10-11-25-19(13-24)20(27)23-18(22(25)29)12-14-2-6-16(26)7-3-14/h2-9,18-19,26H,10-13H2,1H3,(H,23,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -3.47965  SlogP: 0.79487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668208  Sterimol/B1: 2.42594  Sterimol/B2: 2.74717  Sterimol/B3: 4.53205
  Sterimol/B4: 9.71954  Sterimol/L: 16.7729 
 
 Surface and Volume Properties
  Accessible surface: 658.511  Positive charged surface: 436.808  Negative charged surface: 221.702  Volume: 372.75
  Hydrophobic surface: 483.254  Hydrophilic surface: 175.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.