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ASINEX-ZINC04731807

 MMsINC code: MMs00367130
Type: Neutral
Formula: C17H22ClN3O3
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)NCCN2CCOCC2)cc1
InChI:   InChI=1/C17H22ClN3O3/c18-14-1-3-15(4-2-14)21-12-13(11-16(21)22)17(23)19-5-6-20-7-9-24-10-8-20/h1-4,13H,5-12H2,(H,19,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.834 g/mol  logS: -2.36445  SlogP: 1.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716165  Sterimol/B1: 2.74662  Sterimol/B2: 4.73359  Sterimol/B3: 5.0434
  Sterimol/B4: 5.05872  Sterimol/L: 19.0219 
 
 Surface and Volume Properties
  Accessible surface: 610.746  Positive charged surface: 410.315  Negative charged surface: 200.43  Volume: 325.25
  Hydrophobic surface: 525.499  Hydrophilic surface: 85.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00367131
ASINEX-ZINC04731807