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ASINEX-ZINC04999726

 MMsINC code: MMs00428728
Type: Ionized
Formula: C17H20ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]C1CC1
InChI:   InChI=1/C17H19ClN2O2/c1-21-16-8-13(10-20-14-4-5-14)7-15(18)17(16)22-11-12-3-2-6-19-9-12/h2-3,6-9,14,20H,4-5,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.812 g/mol  logS: -2.99818  SlogP: 3.0812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358585  Sterimol/B1: 2.23641  Sterimol/B2: 2.52059  Sterimol/B3: 4.12964
  Sterimol/B4: 8.28034  Sterimol/L: 18.4345 
 
 Surface and Volume Properties
  Accessible surface: 589.306  Positive charged surface: 409.156  Negative charged surface: 180.15  Volume: 313.75
  Hydrophobic surface: 491.728  Hydrophilic surface: 97.578
 
 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:


MMs00428727
ASINEX-ZINC04999726