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ASINEX-ZINC04413630

 MMsINC code: MMs00334410
Type: Neutral
Formula: C21H21ClN2O2
SMILES:   Clc1cc(ccc1)COc1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C21H21ClN2O2/c1-25-21-12-17(14-24-13-16-7-9-23-10-8-16)5-6-20(21)26-15-18-3-2-4-19(22)11-18/h2-12,24H,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.864 g/mol  logS: -4.23809  SlogP: 5.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832474  Sterimol/B1: 2.16594  Sterimol/B2: 4.00225  Sterimol/B3: 5.25548
  Sterimol/B4: 8.51084  Sterimol/L: 19.1307 
 
 Surface and Volume Properties
  Accessible surface: 683.283  Positive charged surface: 441.363  Negative charged surface: 241.919  Volume: 360.75
  Hydrophobic surface: 625.908  Hydrophilic surface: 57.375
 
 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


MMs00334411
ASINEX-ZINC04413630