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ASINEX-ZINC04998074

 MMsINC code: MMs00427417
Type: Ionized
Formula: C22H24ClN2O2+
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OCC)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-22-13-18(14-24-15-20-5-3-4-12-25-20)8-11-21(22)27-16-17-6-9-19(23)10-7-17/h3-13,24H,2,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -4.69383  SlogP: 4.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927551  Sterimol/B1: 2.3805  Sterimol/B2: 2.50285  Sterimol/B3: 6.19541
  Sterimol/B4: 8.61685  Sterimol/L: 21.0106 
 
 Surface and Volume Properties
  Accessible surface: 722.217  Positive charged surface: 462.301  Negative charged surface: 259.917  Volume: 381
  Hydrophobic surface: 659.881  Hydrophilic surface: 62.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00427416
ASINEX-ZINC04998074