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ASINEX-ZINC04413569

 MMsINC code: MMs00334338
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1c(cccc1OC)CNCc1ccncc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-20-4-2-3-16(13-25-12-15-7-9-24-10-8-15)21(20)27-14-17-5-6-18(22)11-19(17)23/h2-11,25H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5334 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: 0.166246  Sterimol/B1: 2.11315  Sterimol/B2: 4.86764  Sterimol/B3: 6.24906
  Sterimol/B4: 9.88748  Sterimol/L: 14.5307 
 
 Surface and Volume Properties
  Accessible surface: 660.619  Positive charged surface: 388.167  Negative charged surface: 272.451  Volume: 372.375
  Hydrophobic surface: 618.228  Hydrophilic surface: 42.391
 
 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


MMs00334339
ASINEX-ZINC04413569