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PUBCHEM-ZINC04926242

 MMsINC code: MMs03184530
Type: Neutral
Formula: C23H26N6S
SMILES:   s1cccc1CN(C(c1ncccc1)c1nnnn1C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H26N6S/c1-23(2,3)29-22(25-26-27-29)21(20-13-7-8-14-24-20)28(17-19-12-9-15-30-19)16-18-10-5-4-6-11-18/h4-15,21H,16-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.569 g/mol  logS: -3.91952  SlogP: 5.6162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.655458  Sterimol/B1: 4.11933  Sterimol/B2: 5.14833  Sterimol/B3: 6.62299
  Sterimol/B4: 8.16696  Sterimol/L: 13.5646 
 
 Surface and Volume Properties
  Accessible surface: 634.365  Positive charged surface: 345.295  Negative charged surface: 256.711  Volume: 406.875
  Hydrophobic surface: 567.728  Hydrophilic surface: 66.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03184531
PUBCHEM-ZINC04926242