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ASINEX-ZINC04999724

MMsINC code: MMs00428724

Type: Ionized
Formula: C22H24ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]CC(O)c1ccccc1
InChI:   InChI=1/C22H23ClN2O3/c1-27-21-11-17(13-25-14-20(26)18-7-3-2-4-8-18)10-19(23)22(21)28-15-16-6-5-9-24-12-16/h2-12,20,25-26H,13-15H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.898 g/mol  logS: -4.01116  SlogP: 3.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299367  Sterimol/B1: 2.40277  Sterimol/B2: 3.22935  Sterimol/B3: 3.30688
  Sterimol/B4: 8.1205  Sterimol/L: 21.5921 
 
 Surface and Volume Properties
  Accessible surface: 703.93  Positive charged surface: 477.133  Negative charged surface: 226.797  Volume: 389.125
  Hydrophobic surface: 610.857  Hydrophilic surface: 93.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00428723
ASINEX-ZINC04999724