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IBS-ZINC02343267

 MMsINC code: MMs01838018
Type: Neutral
Formula: C22H21N3O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)CC1N(O)C1CC(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C22H21N3O5/c26-19-11-17(21(28)23(19)13-15-7-3-1-4-8-15)25(30)18-12-20(27)24(22(18)29)14-16-9-5-2-6-10-16/h1-10,17-18,30H,11-14H2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -3.66597  SlogP: 1.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792305  Sterimol/B1: 2.72577  Sterimol/B2: 3.52815  Sterimol/B3: 4.62382
  Sterimol/B4: 6.29231  Sterimol/L: 17.0315 
 
 Surface and Volume Properties
  Accessible surface: 642.03  Positive charged surface: 379.39  Negative charged surface: 262.64  Volume: 373.75
  Hydrophobic surface: 485.768  Hydrophilic surface: 156.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.