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CHEMBLOCK-ZINC04760911

 MMsINC code: MMs00577578
Type: Neutral
Formula: C20H19Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1nc(NC(=O)CCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H19Cl2N3O2/c1-27-17-7-2-14(3-8-17)4-9-20(26)23-19-10-11-25(24-19)13-15-5-6-16(21)12-18(15)22/h2-3,5-8,10-12H,4,9,13H2,1H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.297 g/mol  logS: -5.22643  SlogP: 5.08447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046445  Sterimol/B1: 2.99238  Sterimol/B2: 4.93248  Sterimol/B3: 5.05528
  Sterimol/B4: 5.76304  Sterimol/L: 20.7123 
 
 Surface and Volume Properties
  Accessible surface: 683.129  Positive charged surface: 382.396  Negative charged surface: 300.733  Volume: 366.75
  Hydrophobic surface: 577.912  Hydrophilic surface: 105.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.