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ENAMINE-ZINC02684918

 MMsINC code: MMs01285587
Type: Neutral
Formula: C24H24ClN2O3+
SMILES:   Clc1cc(ccc1)C(=O)Nc1ccc(cc1C([NH2+]CC(OC)=O)c1ccccc1)C
InChI:   InChI=1/C24H23ClN2O3/c1-16-11-12-21(27-24(29)18-9-6-10-19(25)14-18)20(13-16)23(26-15-22(28)30-2)17-7-4-3-5-8-17/h3-14,23,26H,15H2,1-2H3,(H,27,29)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.92 g/mol  logS: -6.45526  SlogP: 3.82202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263079  Sterimol/B1: 2.33711  Sterimol/B2: 3.95538  Sterimol/B3: 6.45096
  Sterimol/B4: 11.0416  Sterimol/L: 16.3337 
 
 Surface and Volume Properties
  Accessible surface: 710.447  Positive charged surface: 406.814  Negative charged surface: 303.633  Volume: 411.5
  Hydrophobic surface: 617.423  Hydrophilic surface: 93.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01285588
ENAMINE-ZINC02684918