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PUBCHEM-ZINC02181887

 MMsINC code: MMs02882417
Type: Neutral
Formula: C19H26ClN3O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCCNCC(O)C
InChI:   InChI=1/C19H26ClN3O3/c1-14(24)10-21-7-8-22-11-15-3-5-17(18(9-15)25-2)26-13-16-4-6-19(20)23-12-16/h3-6,9,12,14,21-22,24H,7-8,10-11,13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.888 g/mol  logS: -2.67306  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493492  Sterimol/B1: 2.55667  Sterimol/B2: 2.76258  Sterimol/B3: 5.40599
  Sterimol/B4: 6.63872  Sterimol/L: 24.1106 
 
 Surface and Volume Properties
  Accessible surface: 724.773  Positive charged surface: 508.29  Negative charged surface: 216.483  Volume: 370.75
  Hydrophobic surface: 582.37  Hydrophilic surface: 142.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02882418
PUBCHEM-ZINC02181887