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CHEMDIV-ZINC00952824

 MMsINC code: MMs00860180
Type: Neutral
Formula: C22H17N3O2
SMILES:   OC(=O)c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C22H17N3O2/c1-14-6-4-7-15(12-14)20-24-19-11-3-2-10-18(19)21(25-20)23-17-9-5-8-16(13-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -7.19498  SlogP: 5.04702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322898  Sterimol/B1: 2.95863  Sterimol/B2: 3.55708  Sterimol/B3: 3.67628
  Sterimol/B4: 9.82456  Sterimol/L: 16.2906 
 
 Surface and Volume Properties
  Accessible surface: 608.164  Positive charged surface: 334.798  Negative charged surface: 263.388  Volume: 341.75
  Hydrophobic surface: 469.239  Hydrophilic surface: 138.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00860181
CHEMDIV-ZINC00952824