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ASINEX-ZINC04370598

MMsINC code: MMs00327553

Type: Neutral
Formula: C18H19N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)CC(=O)N(C3)CCc1ccccc1)C
InChI:   InChI=1/C18H19N5O3/c1-20-16-15(17(25)21(2)18(20)26)23-11-14(24)22(10-13(23)19-16)9-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -2.5385  SlogP: 1.64257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323487  Sterimol/B1: 1.99701  Sterimol/B2: 3.03389  Sterimol/B3: 3.86393
  Sterimol/B4: 7.13884  Sterimol/L: 18.6535 
 
 Surface and Volume Properties
  Accessible surface: 598.336  Positive charged surface: 423.247  Negative charged surface: 175.089  Volume: 324
  Hydrophobic surface: 465.622  Hydrophilic surface: 132.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.