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ASINEX-ZINC04999727

 MMsINC code: MMs00428730
Type: Ionized
Formula: C19H20ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]Cc1occc1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.833 g/mol  logS: -3.96527  SlogP: 3.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062151  Sterimol/B1: 2.40202  Sterimol/B2: 3.22492  Sterimol/B3: 4.70827
  Sterimol/B4: 8.07535  Sterimol/L: 19.1589 
 
 Surface and Volume Properties
  Accessible surface: 642.712  Positive charged surface: 417.844  Negative charged surface: 224.868  Volume: 343.5
  Hydrophobic surface: 573.94  Hydrophilic surface: 68.772
 
 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:


MMs00428729
ASINEX-ZINC04999727