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PUBCHEM-ZINC04258318

 MMsINC code: MMs03107759
Type: Neutral
Formula: C18H20N6
SMILES:   n1cncc(-c2ccc(N(C)C)cc2)c1NCc1ncc(nc1)C
InChI:   InChI=1/C18H20N6/c1-13-8-21-15(9-20-13)10-22-18-17(11-19-12-23-18)14-4-6-16(7-5-14)24(2)3/h4-9,11-12H,10H2,1-3H3,(H,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.4 g/mol  logS: -2.46718  SlogP: 3.18652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948026  Sterimol/B1: 2.20632  Sterimol/B2: 3.54697  Sterimol/B3: 3.68436
  Sterimol/B4: 11.1084  Sterimol/L: 14.1637 
 
 Surface and Volume Properties
  Accessible surface: 601.672  Positive charged surface: 480.242  Negative charged surface: 117.739  Volume: 321.25
  Hydrophobic surface: 506.076  Hydrophilic surface: 95.596
 
 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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Ions/Tautomers related molecules: no related molecules available.