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ASINEX-ZINC01330743

 MMsINC code: MMs00237404
Type: Neutral
Formula: C21H18N4O4
SMILES:   O(C)c1ccc(cc1)C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(OC)cc1
InChI:   InChI=1/C21H18N4O4/c1-28-16-7-3-14(4-8-16)19(26)12-24-13-22-20-18(21(24)27)11-23-25(20)15-5-9-17(29-2)10-6-15/h3-11,13H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -4.64692  SlogP: 2.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303901  Sterimol/B1: 2.34152  Sterimol/B2: 3.87039  Sterimol/B3: 4.7183
  Sterimol/B4: 6.63667  Sterimol/L: 21.7116 
 
 Surface and Volume Properties
  Accessible surface: 660.177  Positive charged surface: 433.349  Negative charged surface: 226.828  Volume: 361
  Hydrophobic surface: 537.666  Hydrophilic surface: 122.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.