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ASINEX-ZINC04413563

 MMsINC code: MMs00334330
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C21H20Cl2N2O2/c1-26-21-10-16(13-25-12-15-6-8-24-9-7-15)2-5-20(21)27-14-17-3-4-18(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)=88.8457 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: 0.0651831  Sterimol/B1: 2.32183  Sterimol/B2: 4.16507  Sterimol/B3: 4.19278
  Sterimol/B4: 9.1372  Sterimol/L: 20.2973 
 
 Surface and Volume Properties
  Accessible surface: 699.295  Positive charged surface: 414.935  Negative charged surface: 284.36  Volume: 372.875
  Hydrophobic surface: 650.207  Hydrophilic surface: 49.088
 
 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


MMs00334331
ASINEX-ZINC04413563