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PUBCHEM-ZINC03815011

 MMsINC code: MMs03077162
Type: Neutral
Formula: C20H19N5
SMILES:   n1c(N)c2c(nc1N)ncc(CCc1c3c(ccc1)cccc3)c2C
InChI:   InChI=1/C20H19N5/c1-12-15(11-23-19-17(12)18(21)24-20(22)25-19)10-9-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,11H,9-10H2,1H3,(H4,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.407 g/mol  logS: -6.99775  SlogP: 3.43596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189983  Sterimol/B1: 2.47472  Sterimol/B2: 3.00672  Sterimol/B3: 3.50571
  Sterimol/B4: 6.23974  Sterimol/L: 17.1782 
 
 Surface and Volume Properties
  Accessible surface: 565.389  Positive charged surface: 348.616  Negative charged surface: 200.549  Volume: 317.25
  Hydrophobic surface: 369.125  Hydrophilic surface: 196.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.