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ASINEX-ZINC04511603

 MMsINC code: MMs00346182
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1nnn(c1C)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N4O2/c1-12-8-10-14(11-9-12)22-13(2)17(20-21-22)18(23)19-15-6-4-5-7-16(15)24-3/h4-11H,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.01965  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131975  Sterimol/B1: 2.52433  Sterimol/B2: 3.18023  Sterimol/B3: 4.93197
  Sterimol/B4: 5.04897  Sterimol/L: 18.3543 
 
 Surface and Volume Properties
  Accessible surface: 588.281  Positive charged surface: 349.17  Negative charged surface: 239.11  Volume: 311.25
  Hydrophobic surface: 500.847  Hydrophilic surface: 87.434
 
 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.