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PUBCHEM-ZINC04346082

 MMsINC code: MMs03115410
Type: Neutral
Formula: C20H19Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)c1n(nc(c1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C20H19Cl2N3O2/c1-25-19(12-18(24-25)14-4-7-16(27-2)8-5-14)20(26)23-10-9-13-3-6-15(21)11-17(13)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.297 g/mol  logS: -5.75749  SlogP: 4.73417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264812  Sterimol/B1: 2.13558  Sterimol/B2: 3.40296  Sterimol/B3: 4.86206
  Sterimol/B4: 9.19157  Sterimol/L: 21.4784 
 
 Surface and Volume Properties
  Accessible surface: 680.58  Positive charged surface: 378.995  Negative charged surface: 301.585  Volume: 366.75
  Hydrophobic surface: 606.529  Hydrophilic surface: 74.051
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.