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CHEMBRIDGE-ZINC04755695

 MMsINC code: MMs00785164
Type: Ionized
Formula: C21H20N3O3+
SMILES:   O1C=C(C(=O)c2c1c(C[NH+](C)C)c(O)cc2)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C21H19N3O3/c1-23(2)12-17-19(25)9-8-16-20(26)18(13-27-21(16)17)14-10-22-24(11-14)15-6-4-3-5-7-15/h3-11,13,25H,12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -3.8983  SlogP: 2.105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206231  Sterimol/B1: 2.2019  Sterimol/B2: 3.89814  Sterimol/B3: 4.5866
  Sterimol/B4: 7.03152  Sterimol/L: 17.9803 
 
 Surface and Volume Properties
  Accessible surface: 626.847  Positive charged surface: 414.767  Negative charged surface: 212.08  Volume: 351.125
  Hydrophobic surface: 479.439  Hydrophilic surface: 147.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00785163
CHEMBRIDGE-ZINC04755695