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CHEMDIV-ZINC02502106

 MMsINC code: MMs00882656
Type: Ionized
Formula: C22H24ClN2O3+
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1ccc(cc1)
C
InChI:   InChI=1/C22H23ClN2O3/c1-14-4-6-15(7-5-14)19-18(20(26)16-8-10-17(23)11-9-16)21(27)22(28)25(19)13-12-24(2)3/h4-11,19,26H,12-13H2,1-3H3/p+1/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.898 g/mol  logS: -4.94431  SlogP: 2.31012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199609  Sterimol/B1: 2.0681  Sterimol/B2: 3.22832  Sterimol/B3: 5.63654
  Sterimol/B4: 10.0056  Sterimol/L: 15.583 
 
 Surface and Volume Properties
  Accessible surface: 634.782  Positive charged surface: 409.055  Negative charged surface: 225.727  Volume: 386.75
  Hydrophobic surface: 463.56  Hydrophilic surface: 171.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00882647
CHEMDIV-ZINC02502106