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CHEMDIV-ZINC04733486

 MMsINC code: MMs00945798
Type: Tautomer
Formula: C23H21N5
SMILES:   [nH]1cc(c2c1cccc2)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C23H21N5/c1-3-16-8-6-7-15(2)21(16)27-23-22(26-20-14-24-11-12-28(20)23)18-13-25-19-10-5-4-9-17(18)19/h4-14,25,27H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.456 g/mol  logS: -5.45679  SlogP: 5.50649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164972  Sterimol/B1: 2.46295  Sterimol/B2: 5.10683  Sterimol/B3: 5.41331
  Sterimol/B4: 7.11114  Sterimol/L: 16.4528 
 
 Surface and Volume Properties
  Accessible surface: 602.078  Positive charged surface: 379.859  Negative charged surface: 210.284  Volume: 359.75
  Hydrophobic surface: 486.806  Hydrophilic surface: 115.272
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00945797
CHEMDIV-ZINC04733486