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ASINEX-ZINC04311382

 MMsINC code: MMs00324385
Type: Neutral
Formula: C23H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1Oc2c(C3N1N=C(C3)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C23H18Cl2N2O/c1-14-6-8-15(9-7-14)20-13-21-18-4-2-3-5-22(18)28-23(27(21)26-20)17-11-10-16(24)12-19(17)25/h2-12,21,23H,13H2,1H3/t21-,23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.316 g/mol  logS: -7.14644  SlogP: 6.73512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701727  Sterimol/B1: 2.94983  Sterimol/B2: 4.32293  Sterimol/B3: 6.46457
  Sterimol/B4: 8.54724  Sterimol/L: 15.0737 
 
 Surface and Volume Properties
  Accessible surface: 648.992  Positive charged surface: 311.026  Negative charged surface: 337.965  Volume: 371
  Hydrophobic surface: 630.431  Hydrophilic surface: 18.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.