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ASINEX-ZINC05018073

 MMsINC code: MMs00437087
Type: Ionized
Formula: C20H24ClN2O3+
SMILES:   Clc1cc(OCC(O)C[NH+]2CCN(CC2)C(=O)c2ccccc2)ccc1
InChI:   InChI=1/C20H23ClN2O3/c21-17-7-4-8-19(13-17)26-15-18(24)14-22-9-11-23(12-10-22)20(25)16-5-2-1-3-6-16/h1-8,13,18,24H,9-12,14-15H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -3.82383  SlogP: 1.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415962  Sterimol/B1: 2.44701  Sterimol/B2: 3.23379  Sterimol/B3: 4.45383
  Sterimol/B4: 6.34012  Sterimol/L: 20.2425 
 
 Surface and Volume Properties
  Accessible surface: 660.432  Positive charged surface: 410.042  Negative charged surface: 250.389  Volume: 362.625
  Hydrophobic surface: 576.397  Hydrophilic surface: 84.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00437086
ASINEX-ZINC05018073