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ENAMINE-ZINC05784426

 MMsINC code: MMs01638236
Type: Tautomer
Formula: C24H19ClN2O2
SMILES:   Clc1cc(N\C=C/2\c3c(cccc3)C(=O)N(c3ccc(cc3C)C)C\2=O)ccc1
InChI:   InChI=1/C24H19ClN2O2/c1-15-10-11-22(16(2)12-15)27-23(28)20-9-4-3-8-19(20)21(24(27)29)14-26-18-7-5-6-17(25)13-18/h3-14,26H,1-2H3/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -7.00023  SlogP: 5.59684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685989  Sterimol/B1: 3.68733  Sterimol/B2: 4.69146  Sterimol/B3: 4.7077
  Sterimol/B4: 8.85623  Sterimol/L: 17.812 
 
 Surface and Volume Properties
  Accessible surface: 660.054  Positive charged surface: 315.218  Negative charged surface: 344.836  Volume: 377.125
  Hydrophobic surface: 604.905  Hydrophilic surface: 55.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01638235
ENAMINE-ZINC05784426