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ASINEX-ZINC04999716

 MMsINC code: MMs00428707
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNC1CCCC1
InChI:   InChI=1/C19H23ClN2O2/c1-23-18-10-15(12-22-16-6-2-3-7-16)9-17(20)19(18)24-13-14-5-4-8-21-11-14/h4-5,8-11,16,22H,2-3,6-7,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.42611  SlogP: 4.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315911  Sterimol/B1: 2.35265  Sterimol/B2: 3.13241  Sterimol/B3: 3.6091
  Sterimol/B4: 8.31839  Sterimol/L: 19.5118 
 
 Surface and Volume Properties
  Accessible surface: 632.623  Positive charged surface: 454.721  Negative charged surface: 177.902  Volume: 339.25
  Hydrophobic surface: 583.936  Hydrophilic surface: 48.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00428708
ASINEX-ZINC04999716