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IBS-ZINC05460754

 MMsINC code: MMs01950649
Type: Tautomer
Formula: C22H17Cl2N3
SMILES:   Clc1c(cccc1Cl)C1n2c3c(nc2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H17Cl2N3/c23-16-10-6-9-15(21(16)24)20-13-18(14-7-2-1-3-8-14)26-22-25-17-11-4-5-12-19(17)27(20)22/h1-12,18,20H,13H2,(H,25,26)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.84 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: 0.274956  Sterimol/B1: 2.97057  Sterimol/B2: 5.84871  Sterimol/B3: 6.07506
  Sterimol/B4: 6.0982  Sterimol/L: 13.1683 
 
 Surface and Volume Properties
  Accessible surface: 586.043  Positive charged surface: 284.189  Negative charged surface: 301.854  Volume: 354.875
  Hydrophobic surface: 528.329  Hydrophilic surface: 57.714
 
 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:


MMs01950648
IBS-ZINC05460754