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IBS-ZINC04089066

 MMsINC code: MMs01879975
Type: Neutral
Formula: C22H21N3O3
SMILES:   OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H21N3O3/c26-21(10-9-14-12-23-18-7-3-1-5-16(14)18)25-20(22(27)28)11-15-13-24-19-8-4-2-6-17(15)19/h1-8,12-13,20,23-24H,9-11H2,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -3.87941  SlogP: 3.39384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898143  Sterimol/B1: 2.25727  Sterimol/B2: 4.30897  Sterimol/B3: 5.25338
  Sterimol/B4: 7.77893  Sterimol/L: 15.0336 
 
 Surface and Volume Properties
  Accessible surface: 640.945  Positive charged surface: 379.987  Negative charged surface: 253.564  Volume: 359.375
  Hydrophobic surface: 434.211  Hydrophilic surface: 206.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs01879976
IBS-ZINC04089066