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IBS-ZINC02224696

 MMsINC code: MMs01808155
Type: Tautomer
Formula: C24H23N5
SMILES:   n1c(nc2c(cccc2)c1N1CCN(CC1)Cc1ccccc1)-c1ccncc1
InChI:   InChI=1/C24H23N5/c1-2-6-19(7-3-1)18-28-14-16-29(17-15-28)24-21-8-4-5-9-22(21)26-23(27-24)20-10-12-25-13-11-20/h1-13H,14-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.483 g/mol  logS: -5.61524  SlogP: 4.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847585  Sterimol/B1: 2.85766  Sterimol/B2: 5.3315  Sterimol/B3: 5.85811
  Sterimol/B4: 8.09581  Sterimol/L: 16.2972 
 
 Surface and Volume Properties
  Accessible surface: 666.041  Positive charged surface: 453.179  Negative charged surface: 203.24  Volume: 383
  Hydrophobic surface: 609.651  Hydrophilic surface: 56.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01808154
IBS-ZINC02224696