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ASINEX-ZINC04413537

 MMsINC code: MMs00334302
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1)CNCc1cccnc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-20-10-17(13-25-12-16-3-2-8-24-11-16)9-19(23)21(20)27-14-15-4-6-18(22)7-5-15/h2-11,25H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -4.97238  SlogP: 6.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612957  Sterimol/B1: 2.27639  Sterimol/B2: 4.11584  Sterimol/B3: 4.39553
  Sterimol/B4: 8.29333  Sterimol/L: 20.7754 
 
 Surface and Volume Properties
  Accessible surface: 688.526  Positive charged surface: 410.277  Negative charged surface: 278.249  Volume: 374.875
  Hydrophobic surface: 633.889  Hydrophilic surface: 54.637
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00334303
ASINEX-ZINC04413537