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ASINEX-ZINC04511622

 MMsINC code: MMs00346199
Type: Neutral
Formula: C19H18N4O3
SMILES:   O(C)c1ccccc1-n1nnc(C(=O)Nc2cc(ccc2)C(=O)C)c1C
InChI:   InChI=1/C19H18N4O3/c1-12-18(19(25)20-15-8-6-7-14(11-15)13(2)24)21-22-23(12)16-9-4-5-10-17(16)26-3/h4-11H,1-3H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -3.858  SlogP: 3.03922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209561  Sterimol/B1: 2.57531  Sterimol/B2: 3.19077  Sterimol/B3: 3.89209
  Sterimol/B4: 6.60764  Sterimol/L: 18.226 
 
 Surface and Volume Properties
  Accessible surface: 612.691  Positive charged surface: 363.002  Negative charged surface: 249.689  Volume: 328.75
  Hydrophobic surface: 488.847  Hydrophilic surface: 123.844
 
 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.