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ASINEX-ZINC04413584

 MMsINC code: MMs00334354
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ccccc1COc1ccc(cc1OCC)CNCc1ccncc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-22-13-18(15-25-14-17-9-11-24-12-10-17)7-8-21(22)27-16-19-5-3-4-6-20(19)23/h3-13,25H,2,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.5653  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670592  Sterimol/B1: 2.38378  Sterimol/B2: 4.01591  Sterimol/B3: 4.30792
  Sterimol/B4: 10.4871  Sterimol/L: 19.1391 
 
 Surface and Volume Properties
  Accessible surface: 705.411  Positive charged surface: 453.779  Negative charged surface: 251.632  Volume: 377.125
  Hydrophobic surface: 633.699  Hydrophilic surface: 71.712
 
 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


MMs00334355
ASINEX-ZINC04413584