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CHEMBLOCK-ZINC04626529

 MMsINC code: MMs00566641
Type: Tautomer
Formula: C23H23N5
SMILES:   n12c3c(nc1N(CN(C2)CCc1ccccc1)Cc1cccnc1)cccc3
InChI:   InChI=1/C23H23N5/c1-2-7-19(8-3-1)12-14-26-17-27(16-20-9-6-13-24-15-20)23-25-21-10-4-5-11-22(21)28(23)18-26/h1-11,13,15H,12,14,16-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.472 g/mol  logS: -4.0246  SlogP: 4.44397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404047  Sterimol/B1: 3.33967  Sterimol/B2: 3.43054  Sterimol/B3: 5.13197
  Sterimol/B4: 7.38014  Sterimol/L: 18.1933 
 
 Surface and Volume Properties
  Accessible surface: 635.092  Positive charged surface: 420.005  Negative charged surface: 215.087  Volume: 373.125
  Hydrophobic surface: 585.691  Hydrophilic surface: 49.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00566640
CHEMBLOCK-ZINC04626529