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CHEMDIV-ZINC06817465

 MMsINC code: MMs01040971
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1Cc2c(n(nc2C(=O)Nc2cc(OC)ccc2OC)C)-c2c1cccc2
InChI:   InChI=1/C20H19N3O4/c1-23-19-13-6-4-5-7-16(13)27-11-14(19)18(22-23)20(24)21-15-10-12(25-2)8-9-17(15)26-3/h4-10H,11H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.50656  SlogP: 3.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280977  Sterimol/B1: 2.10955  Sterimol/B2: 3.1047  Sterimol/B3: 4.24464
  Sterimol/B4: 8.2957  Sterimol/L: 17.6481 
 
 Surface and Volume Properties
  Accessible surface: 620.273  Positive charged surface: 455.152  Negative charged surface: 165.121  Volume: 339
  Hydrophobic surface: 519.697  Hydrophilic surface: 100.576
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.