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PUBCHEM-ZINC05408105

 MMsINC code: MMs03258558
Type: Neutral
Formula: C21H27N3O2
SMILES:   Oc1c(cc(N=NC(=O)c2ccccc2N)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H27N3O2/c1-20(2,3)15-11-13(12-16(18(15)25)21(4,5)6)23-24-19(26)14-9-7-8-10-17(14)22/h7-12,25H,22H2,1-6H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -6.38022  SlogP: 5.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483254  Sterimol/B1: 2.06642  Sterimol/B2: 3.60106  Sterimol/B3: 3.70138
  Sterimol/B4: 9.08951  Sterimol/L: 16.4749 
 
 Surface and Volume Properties
  Accessible surface: 624.057  Positive charged surface: 388.339  Negative charged surface: 235.718  Volume: 360
  Hydrophobic surface: 425.923  Hydrophilic surface: 198.134
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.