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PUBCHEM-ZINC05460451

 MMsINC code: MMs03276388
Type: Neutral
Formula: C23H31N3O2
SMILES:   Oc1c(cc(N=NC(=O)c2ccc(N(C)C)cc2)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C23H31N3O2/c1-22(2,3)18-13-16(14-19(20(18)27)23(4,5)6)24-25-21(28)15-9-11-17(12-10-15)26(7)8/h9-14,27H,1-8H3/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -6.58675  SlogP: 5.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317401  Sterimol/B1: 2.0694  Sterimol/B2: 3.61369  Sterimol/B3: 3.64597
  Sterimol/B4: 8.75946  Sterimol/L: 18.9854 
 
 Surface and Volume Properties
  Accessible surface: 691.437  Positive charged surface: 467.521  Negative charged surface: 223.916  Volume: 399.875
  Hydrophobic surface: 533.241  Hydrophilic surface: 158.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.