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ASINEX-ZINC01771828

 MMsINC code: MMs00256706
Type: Tautomer
Formula: C18H21N5
SMILES:   n1c(nc2c(cccc2)c1NCCCN(C)C)-c1cccnc1
InChI:   InChI=1/C18H21N5/c1-23(2)12-6-11-20-18-15-8-3-4-9-16(15)21-17(22-18)14-7-5-10-19-13-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -3.76932  SlogP: 3.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212519  Sterimol/B1: 2.43557  Sterimol/B2: 3.8159  Sterimol/B3: 5.6371
  Sterimol/B4: 8.24222  Sterimol/L: 16.1325 
 
 Surface and Volume Properties
  Accessible surface: 596.867  Positive charged surface: 447.414  Negative charged surface: 137.516  Volume: 315
  Hydrophobic surface: 532.443  Hydrophilic surface: 64.424
 
 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:


MMs00256705
ASINEX-ZINC01771828