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IBS-ZINC06623774

 MMsINC code: MMs01957664
Type: Neutral
Formula: C22H19N3O3
SMILES:   OC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)Cc1ccccc1
InChI:   InChI=1/C22H19N3O3/c1-13-20-16(15-9-5-6-10-17(15)24-20)12-18(23-13)21(26)25-19(22(27)28)11-14-7-3-2-4-8-14/h2-10,12,19,24H,11H2,1H3,(H,25,26)(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.70097  SlogP: 3.45019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134528  Sterimol/B1: 2.22024  Sterimol/B2: 2.99089  Sterimol/B3: 7.20843
  Sterimol/B4: 7.80869  Sterimol/L: 16.5613 
 
 Surface and Volume Properties
  Accessible surface: 642.412  Positive charged surface: 349.728  Negative charged surface: 280.715  Volume: 353.125
  Hydrophobic surface: 501.206  Hydrophilic surface: 141.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01957665
IBS-ZINC06623774