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ASINEX-ZINC00846092

 MMsINC code: MMs00190107
Type: Neutral
Formula: C22H19N3O3
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2C)C)ccc1
InChI:   InChI=1/C22H19N3O3/c1-14-8-9-18(15(2)11-14)27-13-20(26)24-17-6-3-5-16(12-17)22-25-21-19(28-22)7-4-10-23-21/h3-12H,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -7.83323  SlogP: 4.52414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182289  Sterimol/B1: 2.39275  Sterimol/B2: 3.96166  Sterimol/B3: 5.25418
  Sterimol/B4: 7.30962  Sterimol/L: 19.9393 
 
 Surface and Volume Properties
  Accessible surface: 677.014  Positive charged surface: 423.672  Negative charged surface: 253.342  Volume: 355.25
  Hydrophobic surface: 567.237  Hydrophilic surface: 109.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.