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NCID-ZINC01864757

 MMsINC code: MMs02374788
Type: Neutral
Formula: C22H19N5
SMILES:   [nH]1cc(c2c1cccc2)-c1nc(cnc1N(C)C)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N5/c1-27(2)22-21(17-12-24-19-10-6-4-8-15(17)19)26-20(13-25-22)16-11-23-18-9-5-3-7-14(16)18/h3-13,23-24H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.429 g/mol  logS: -4.47743  SlogP: 4.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833136  Sterimol/B1: 2.29966  Sterimol/B2: 2.68164  Sterimol/B3: 4.99368
  Sterimol/B4: 9.88861  Sterimol/L: 14.4849 
 
 Surface and Volume Properties
  Accessible surface: 596.979  Positive charged surface: 393.9  Negative charged surface: 193.454  Volume: 349
  Hydrophobic surface: 495.991  Hydrophilic surface: 100.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.