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PHARMEK-ZINC01865842

 MMsINC code: MMs02623412
Type: Neutral
Formula: C22H28ClN3O2
SMILES:   Clc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1N1CCN(CC1)CC
InChI:   InChI=1/C22H28ClN3O2/c1-3-15-28-19-8-5-17(6-9-19)22(27)24-18-7-10-21(20(23)16-18)26-13-11-25(4-2)12-14-26/h5-10,16H,3-4,11-15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.938 g/mol  logS: -4.96987  SlogP: 4.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175174  Sterimol/B1: 3.51917  Sterimol/B2: 3.58723  Sterimol/B3: 3.94619
  Sterimol/B4: 5.7691  Sterimol/L: 24.5805 
 
 Surface and Volume Properties
  Accessible surface: 717.905  Positive charged surface: 479.998  Negative charged surface: 237.907  Volume: 392.625
  Hydrophobic surface: 618.002  Hydrophilic surface: 99.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02623413
PHARMEK-ZINC01865842