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IBS-ZINC05354184

 MMsINC code: MMs01944331
Type: Tautomer
Formula: C20H26N6
SMILES:   n1c(cc(nc1-n1nc(cc1C)C)NCCCN(C)C)-c1ccccc1
InChI:   InChI=1/C20H26N6/c1-15-13-16(2)26(24-15)20-22-18(17-9-6-5-7-10-17)14-19(23-20)21-11-8-12-25(3)4/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.47 g/mol  logS: -4.27273  SlogP: 3.30974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177034  Sterimol/B1: 3.03846  Sterimol/B2: 3.21966  Sterimol/B3: 3.973
  Sterimol/B4: 10.4048  Sterimol/L: 18.6957 
 
 Surface and Volume Properties
  Accessible surface: 680.895  Positive charged surface: 485.657  Negative charged surface: 189.953  Volume: 365.875
  Hydrophobic surface: 601.416  Hydrophilic surface: 79.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01944330
IBS-ZINC05354184