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COMGENEX-ZINC04587221

 MMsINC code: MMs01149374
Type: Tautomer
Formula: C22H28ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C22H28ClN3/c1-15-11-12-26-18(13-15)24-19(16-7-9-17(23)10-8-16)20(26)25-22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=383.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.94 g/mol  logS: -6.91237  SlogP: 6.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119233  Sterimol/B1: 3.62296  Sterimol/B2: 4.18943  Sterimol/B3: 6.2388
  Sterimol/B4: 6.42714  Sterimol/L: 14.998 
 
 Surface and Volume Properties
  Accessible surface: 602.186  Positive charged surface: 339.996  Negative charged surface: 262.191  Volume: 365.5
  Hydrophobic surface: 525.856  Hydrophilic surface: 76.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01149373
COMGENEX-ZINC04587221