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COMGENEX-ZINC04381620

 MMsINC code: MMs01135568
Type: Tautomer
Formula: C21H26ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC=C2)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H26ClN3/c1-20(2,3)14-21(4,5)24-19-18(15-9-11-16(22)12-10-15)23-17-8-6-7-13-25(17)19/h6-13,24H,14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=380.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.913 g/mol  logS: -6.58197  SlogP: 6.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152314  Sterimol/B1: 3.15693  Sterimol/B2: 4.36735  Sterimol/B3: 4.38503
  Sterimol/B4: 7.64416  Sterimol/L: 14.9291 
 
 Surface and Volume Properties
  Accessible surface: 569.763  Positive charged surface: 310.854  Negative charged surface: 258.909  Volume: 349
  Hydrophobic surface: 492.966  Hydrophilic surface: 76.797
 
 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:


MMs01135567
COMGENEX-ZINC04381620