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CHEMDIV-ZINC03033644

 MMsINC code: MMs00905963
Type: Neutral
Formula: C22H23N3O5
SMILES:   o1cccc1CNC(=O)c1ccccc1C(=O)NC(C(=O)NCc1occc1)(C)C
InChI:   InChI=1/C22H23N3O5/c1-22(2,21(28)24-14-16-8-6-12-30-16)25-20(27)18-10-4-3-9-17(18)19(26)23-13-15-7-5-11-29-15/h3-12H,13-14H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -5.54307  SlogP: 3.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197155  Sterimol/B1: 2.24765  Sterimol/B2: 3.59197  Sterimol/B3: 8.38148
  Sterimol/B4: 8.39488  Sterimol/L: 17.6914 
 
 Surface and Volume Properties
  Accessible surface: 715.918  Positive charged surface: 397.907  Negative charged surface: 318.011  Volume: 386.375
  Hydrophobic surface: 573.666  Hydrophilic surface: 142.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.