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ASINEX-ZINC04413592

 MMsINC code: MMs00334362
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1)CNCc1ccncc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-20-11-17(13-25-12-15-6-8-24-9-7-15)10-19(23)21(20)27-14-16-2-4-18(22)5-3-16/h2-11,25H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5528 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: 0.058999  Sterimol/B1: 2.31441  Sterimol/B2: 3.76397  Sterimol/B3: 4.29069
  Sterimol/B4: 8.3331  Sterimol/L: 20.504 
 
 Surface and Volume Properties
  Accessible surface: 690.085  Positive charged surface: 417.078  Negative charged surface: 273.006  Volume: 374.625
  Hydrophobic surface: 635.628  Hydrophilic surface: 54.457
 
 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


MMs00334363
ASINEX-ZINC04413592