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ASINEX-ZINC04511624

 MMsINC code: MMs00346201
Type: Neutral
Formula: C19H18N4O3
SMILES:   O(C)c1ccccc1-n1nnc(C(=O)Nc2ccc(cc2)C(=O)C)c1C
InChI:   InChI=1/C19H18N4O3/c1-12-18(19(25)20-15-10-8-14(9-11-15)13(2)24)21-22-23(12)16-6-4-5-7-17(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)=120.796 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: 0.0210296  Sterimol/B1: 2.58854  Sterimol/B2: 2.96781  Sterimol/B3: 3.91641
  Sterimol/B4: 6.84045  Sterimol/L: 19.0757 
 
 Surface and Volume Properties
  Accessible surface: 613.103  Positive charged surface: 359.969  Negative charged surface: 253.134  Volume: 332.125
  Hydrophobic surface: 488.805  Hydrophilic surface: 124.298
 
 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.