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ASINEX-ZINC04384161

 MMsINC code: MMs00328735
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)CNCc1ncccc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-21-10-15(12-24-13-18-4-2-3-9-25-18)5-8-20(21)27-14-16-6-7-17(22)11-19(16)23/h2-11,24H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -5.1253  SlogP: 6.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713266  Sterimol/B1: 2.2875  Sterimol/B2: 4.21421  Sterimol/B3: 4.42924
  Sterimol/B4: 9.19981  Sterimol/L: 20.5497 
 
 Surface and Volume Properties
  Accessible surface: 701.392  Positive charged surface: 406.548  Negative charged surface: 294.844  Volume: 373.75
  Hydrophobic surface: 656.078  Hydrophilic surface: 45.314
 
 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


MMs00328736
ASINEX-ZINC04384161