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OTAVA-ZINC04342385

 MMsINC code: MMs02583688
Type: Neutral
Formula: C18H20N4O2
SMILES:   O(C)c1cc2c(ncnc2Nc2ccc(N(C)C)cc2)cc1OC
InChI:   InChI=1/C18H20N4O2/c1-22(2)13-7-5-12(6-8-13)21-18-14-9-16(23-3)17(24-4)10-15(14)19-11-20-18/h5-11H,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -4.09417  SlogP: 3.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019533  Sterimol/B1: 2.27626  Sterimol/B2: 3.71625  Sterimol/B3: 3.88102
  Sterimol/B4: 7.04693  Sterimol/L: 18.5958 
 
 Surface and Volume Properties
  Accessible surface: 586.816  Positive charged surface: 471.584  Negative charged surface: 110.121  Volume: 317.25
  Hydrophobic surface: 497.639  Hydrophilic surface: 89.177
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.