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IBS-ZINC05208327

 MMsINC code: MMs01930917
Type: Tautomer
Formula: C22H25ClN6
SMILES:   Clc1ccccc1-c1c2n(nc1)C(NCCCn1ccnc1)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H25ClN6/c1-22(2,3)19-13-20(25-9-6-11-28-12-10-24-15-28)29-21(27-19)17(14-26-29)16-7-4-5-8-18(16)23/h4-5,7-8,10,12-15,25H,6,9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.937 g/mol  logS: -5.29262  SlogP: 5.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543823  Sterimol/B1: 3.01502  Sterimol/B2: 3.63765  Sterimol/B3: 4.63203
  Sterimol/B4: 8.63361  Sterimol/L: 20.233 
 
 Surface and Volume Properties
  Accessible surface: 705.835  Positive charged surface: 469.375  Negative charged surface: 236.46  Volume: 398.625
  Hydrophobic surface: 579.299  Hydrophilic surface: 126.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01930916
IBS-ZINC05208327