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ENAMINE-ZINC06551027

 MMsINC code: MMs01671456
Type: Tautomer
Formula: C20H18N4
SMILES:   [nH]1c2c(nc1-c1ccc(nc1)Nc1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C20H18N4/c1-13-7-9-16(11-14(13)2)22-19-10-8-15(12-21-19)20-23-17-5-3-4-6-18(17)24-20/h3-12H,1-2H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -6.11152  SlogP: 4.98534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016882  Sterimol/B1: 2.46737  Sterimol/B2: 2.93728  Sterimol/B3: 3.68701
  Sterimol/B4: 6.73888  Sterimol/L: 18.9314 
 
 Surface and Volume Properties
  Accessible surface: 585.683  Positive charged surface: 360.931  Negative charged surface: 224.752  Volume: 314.5
  Hydrophobic surface: 522.61  Hydrophilic surface: 63.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01671455
ENAMINE-ZINC06551027