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PUBCHEM-ZINC05817197

 MMsINC code: MMs03396358
Type: Neutral
Formula: C20H25N3O2
SMILES:   Oc1c(cc(N=NC(=O)c2cccnc2)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C20H25N3O2/c1-19(2,3)15-10-14(11-16(17(15)24)20(4,5)6)22-23-18(25)13-8-7-9-21-12-13/h7-12,24H,1-6H3/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -5.4012  SlogP: 5.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551978  Sterimol/B1: 2.0098  Sterimol/B2: 3.61324  Sterimol/B3: 3.64444
  Sterimol/B4: 8.91357  Sterimol/L: 16.5174 
 
 Surface and Volume Properties
  Accessible surface: 608.615  Positive charged surface: 391.639  Negative charged surface: 216.977  Volume: 343.875
  Hydrophobic surface: 433.752  Hydrophilic surface: 174.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.