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PEAKDALE-ZINC01503670

MMsINC code: MMs02613430

Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C(OC)CNc1nc(nc(c1)-c1ccccc1)-c1ncccc1)C
InChI:   InChI=1/C19H20N4O2/c1-24-18(25-2)13-21-17-12-16(14-8-4-3-5-9-14)22-19(23-17)15-10-6-7-11-20-15/h3-12,18H,13H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.35297  SlogP: 3.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407872  Sterimol/B1: 2.45469  Sterimol/B2: 5.5254  Sterimol/B3: 6.98188
  Sterimol/B4: 7.60688  Sterimol/L: 14.921 
 
 Surface and Volume Properties
  Accessible surface: 628.428  Positive charged surface: 443.295  Negative charged surface: 179.735  Volume: 335.375
  Hydrophobic surface: 541.958  Hydrophilic surface: 86.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.