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ASINEX-ZINC04942953

 MMsINC code: MMs00407398
Type: Neutral
Formula: C17H23ClN2O3
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCCNCC(O)C
InChI:   InChI=1/C17H23ClN2O3/c1-12(21)10-19-7-8-20-11-14-4-6-16(23-14)13-3-5-17(22-2)15(18)9-13/h3-6,9,12,19-21H,7-8,10-11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.835 g/mol  logS: -3.94841  SlogP: 2.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274106  Sterimol/B1: 3.01495  Sterimol/B2: 3.21478  Sterimol/B3: 4.38266
  Sterimol/B4: 6.89206  Sterimol/L: 21.1333 
 
 Surface and Volume Properties
  Accessible surface: 650.18  Positive charged surface: 443.194  Negative charged surface: 206.986  Volume: 331.25
  Hydrophobic surface: 533.922  Hydrophilic surface: 116.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00407399
ASINEX-ZINC04942953