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CHEMSTAR-ZINC04579249

 MMsINC code: MMs01120025
Type: Neutral
Formula: C21H27N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N/NC(=O)c1ccncc1)C(C)(C)C
InChI:   InChI=1/C21H27N3O2/c1-20(2,3)16-11-14(12-17(18(16)25)21(4,5)6)13-23-24-19(26)15-7-9-22-10-8-15/h7-13,25H,1-6H3,(H,24,26)/b23-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -5.33032  SlogP: 4.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10734  Sterimol/B1: 3.13924  Sterimol/B2: 3.60384  Sterimol/B3: 4.94652
  Sterimol/B4: 7.05122  Sterimol/L: 16.3342 
 
 Surface and Volume Properties
  Accessible surface: 585.248  Positive charged surface: 394.929  Negative charged surface: 190.319  Volume: 360
  Hydrophobic surface: 388.757  Hydrophilic surface: 196.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.