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ENAMINE-ZINC05428086

 MMsINC code: MMs01611835
Type: Neutral
Formula: C21H16N4O4
SMILES:   O1CCOc2c1cc(cc2)C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C21H16N4O4/c26-17(14-6-7-18-19(10-14)29-9-8-28-18)12-24-13-22-20-16(21(24)27)11-23-25(20)15-4-2-1-3-5-15/h1-7,10-11,13H,8-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -4.79576  SlogP: 2.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532325  Sterimol/B1: 2.1649  Sterimol/B2: 3.54996  Sterimol/B3: 3.93066
  Sterimol/B4: 6.73944  Sterimol/L: 20.4712 
 
 Surface and Volume Properties
  Accessible surface: 637.198  Positive charged surface: 396.976  Negative charged surface: 240.222  Volume: 349
  Hydrophobic surface: 514.033  Hydrophilic surface: 123.165
 
 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.