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ASINEX-ZINC04412847

 MMsINC code: MMs00334033
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CCN(CC1)C
InChI:   InChI=1/C20H24ClN3O2/c1-3-26-17-7-4-15(5-8-17)20(25)22-16-6-9-19(18(21)14-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.44089  SlogP: 3.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213066  Sterimol/B1: 3.4886  Sterimol/B2: 3.50115  Sterimol/B3: 4.60871
  Sterimol/B4: 4.66996  Sterimol/L: 22.0418 
 
 Surface and Volume Properties
  Accessible surface: 663.555  Positive charged surface: 450.007  Negative charged surface: 213.548  Volume: 361
  Hydrophobic surface: 583.26  Hydrophilic surface: 80.295
 
 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


MMs00334034
ASINEX-ZINC04412847