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IBS-ZINC06759598

 MMsINC code: MMs01969890
Type: Tautomer
Formula: C23H24N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C23H24N6/c1-3-7-19(8-4-1)16-27-11-13-28(14-12-27)22-21-15-26-29(23(21)25-18-24-22)17-20-9-5-2-6-10-20/h1-10,15,18H,11-14,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -5.05017  SlogP: 3.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851347  Sterimol/B1: 3.00573  Sterimol/B2: 3.05218  Sterimol/B3: 5.41012
  Sterimol/B4: 7.75447  Sterimol/L: 16.6876 
 
 Surface and Volume Properties
  Accessible surface: 673.13  Positive charged surface: 474.344  Negative charged surface: 194.824  Volume: 381.375
  Hydrophobic surface: 582.644  Hydrophilic surface: 90.486
 
 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:


MMs01969889
IBS-ZINC06759598