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IBS-ZINC05460682

 MMsINC code: MMs01950631
Type: Tautomer
Formula: C22H17Cl2N3
SMILES:   Clc1cc(Cl)ccc1C1n2c3c(nc2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H17Cl2N3/c23-15-10-11-16(17(24)12-15)21-13-19(14-6-2-1-3-7-14)26-22-25-18-8-4-5-9-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.305 g/mol  logS: -7.45178  SlogP: 6.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263351  Sterimol/B1: 2.7412  Sterimol/B2: 5.87794  Sterimol/B3: 6.10622
  Sterimol/B4: 6.19094  Sterimol/L: 14.323 
 
 Surface and Volume Properties
  Accessible surface: 589.546  Positive charged surface: 279.745  Negative charged surface: 309.801  Volume: 355.375
  Hydrophobic surface: 531.831  Hydrophilic surface: 57.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01950630
IBS-ZINC05460682