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PUBCHEM-ZINC05323638

 MMsINC code: MMs03239918
Type: Neutral
Formula: C20H19N3O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C20H19N3O3/c24-20(25)17-10-16-19(22-12-21-16)18(23-17)14-6-8-15(9-7-14)26-11-13-4-2-1-3-5-13/h1-9,12,17-18,23H,10-11H2,(H,21,22)(H,24,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.80133  SlogP: 3.03887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561391  Sterimol/B1: 3.86258  Sterimol/B2: 3.96736  Sterimol/B3: 4.13221
  Sterimol/B4: 5.3373  Sterimol/L: 18.7274 
 
 Surface and Volume Properties
  Accessible surface: 610.224  Positive charged surface: 407.894  Negative charged surface: 202.33  Volume: 328.25
  Hydrophobic surface: 459.786  Hydrophilic surface: 150.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.