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IBS-ZINC01815175

 MMsINC code: MMs01776680
Type: Tautomer
Formula: C22H20ClN5
SMILES:   Clc1nc(N2CCN(CC2)c2cc(nc3c2cccc3)C)c2c(n1)cccc2
InChI:   InChI=1/C22H20ClN5/c1-15-14-20(16-6-2-4-8-18(16)24-15)27-10-12-28(13-11-27)21-17-7-3-5-9-19(17)25-22(23)26-21/h2-9,14H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.89 g/mol  logS: -6.48164  SlogP: 4.46642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385244  Sterimol/B1: 1.969  Sterimol/B2: 3.5689  Sterimol/B3: 3.591
  Sterimol/B4: 10.0704  Sterimol/L: 17.4633 
 
 Surface and Volume Properties
  Accessible surface: 649.745  Positive charged surface: 373.99  Negative charged surface: 268.265  Volume: 366.875
  Hydrophobic surface: 577.556  Hydrophilic surface: 72.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01776679
IBS-ZINC01815175