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ENAMINE-ZINC06948922

 MMsINC code: MMs01716736
Type: Tautomer
Formula: C20H24N6
SMILES:   N1C(=N\C(\N=C1N)=N\c1ccccc1C)CN(Cc1ccc(cc1)C)C
InChI:   InChI=1/C20H24N6/c1-14-8-10-16(11-9-14)12-26(3)13-18-23-19(21)25-20(24-18)22-17-7-5-4-6-15(17)2/h4-11H,12-13H2,1-3H3,(H3,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.454 g/mol  logS: -5.09809  SlogP: 3.00574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114786  Sterimol/B1: 3.49986  Sterimol/B2: 4.09086  Sterimol/B3: 5.31168
  Sterimol/B4: 5.8557  Sterimol/L: 16.3392 
 
 Surface and Volume Properties
  Accessible surface: 596.915  Positive charged surface: 426.382  Negative charged surface: 170.533  Volume: 354.875
  Hydrophobic surface: 453.528  Hydrophilic surface: 143.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01716735
ENAMINE-ZINC06948922