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PUBCHEM-ZINC06565395

 MMsINC code: MMs03800283
Type: Neutral
Formula: C18H20N4
SMILES:   [nH]1ncc(CNCc2cccnc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H20N4/c1-13-5-6-16(8-14(13)2)18-17(12-21-22-18)11-20-10-15-4-3-7-19-9-15/h3-9,12,20H,10-11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -3.4142  SlogP: 3.91114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176708  Sterimol/B1: 2.69877  Sterimol/B2: 3.10266  Sterimol/B3: 5.19699
  Sterimol/B4: 8.75608  Sterimol/L: 13.9448 
 
 Surface and Volume Properties
  Accessible surface: 563.994  Positive charged surface: 389.423  Negative charged surface: 174.571  Volume: 304.125
  Hydrophobic surface: 464.515  Hydrophilic surface: 99.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03800284
PUBCHEM-ZINC06565395