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PUBCHEM-ZINC05460458

 MMsINC code: MMs03276392
Type: Neutral
Formula: C21H26N2O3
SMILES:   Oc1c(cc(N=NC(=O)c2ccccc2O)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H26N2O3/c1-20(2,3)15-11-13(12-16(18(15)25)21(4,5)6)22-23-19(26)14-9-7-8-10-17(14)24/h7-12,24-25H,1-6H3/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -6.29739  SlogP: 5.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507579  Sterimol/B1: 2.0313  Sterimol/B2: 3.58999  Sterimol/B3: 3.70498
  Sterimol/B4: 8.96295  Sterimol/L: 16.516 
 
 Surface and Volume Properties
  Accessible surface: 628.391  Positive charged surface: 379.497  Negative charged surface: 248.894  Volume: 356.75
  Hydrophobic surface: 432.659  Hydrophilic surface: 195.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.