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ASINEX-ZINC04999727

 MMsINC code: MMs00428729
Type: Neutral
Formula: C19H19ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNCc1occc1
InChI:   InChI=1/C19H19ClN2O3/c1-23-18-9-15(11-22-12-16-5-3-7-24-16)8-17(20)19(18)25-13-14-4-2-6-21-10-14/h2-10,22H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.825 g/mol  logS: -3.98966  SlogP: 5.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621272  Sterimol/B1: 2.30372  Sterimol/B2: 3.66322  Sterimol/B3: 4.28624
  Sterimol/B4: 8.36177  Sterimol/L: 19.1844 
 
 Surface and Volume Properties
  Accessible surface: 643.607  Positive charged surface: 411.283  Negative charged surface: 232.324  Volume: 338.5
  Hydrophobic surface: 572.798  Hydrophilic surface: 70.809
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00428730
ASINEX-ZINC04999727