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ENAMINE-ZINC06601577

 MMsINC code: MMs01682990
Type: Tautomer
Formula: C20H25N5
SMILES:   n1c(nc2c(cccc2)c1NCC(CN(C)C)(C)C)-c1cccnc1
InChI:   InChI=1/C20H25N5/c1-20(2,14-25(3)4)13-22-19-16-9-5-6-10-17(16)23-18(24-19)15-8-7-11-21-12-15/h5-12H,13-14H2,1-4H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.17286  SlogP: 3.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688273  Sterimol/B1: 3.07353  Sterimol/B2: 4.86847  Sterimol/B3: 5.36732
  Sterimol/B4: 8.60514  Sterimol/L: 14.5306 
 
 Surface and Volume Properties
  Accessible surface: 609.701  Positive charged surface: 443.567  Negative charged surface: 156.578  Volume: 346.75
  Hydrophobic surface: 528.172  Hydrophilic surface: 81.529
 
 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:


MMs01682989
ENAMINE-ZINC06601577