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PUBCHEM-ZINC06309351

 MMsINC code: MMs03669498
Type: Neutral
Formula: C21H20N2O3
SMILES:   o1nc2c(\C(=N\OC(=O)CC)\CCC2)c1Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H20N2O3/c1-2-20(24)26-23-18-12-6-11-17-21(18)19(25-22-17)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10H,2,6,11-13H2,1H3/b23-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.32281  SlogP: 4.41214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107081  Sterimol/B1: 1.969  Sterimol/B2: 3.56217  Sterimol/B3: 3.99765
  Sterimol/B4: 10.0314  Sterimol/L: 15.2279 
 
 Surface and Volume Properties
  Accessible surface: 591.064  Positive charged surface: 370.962  Negative charged surface: 210.385  Volume: 334.875
  Hydrophobic surface: 513.839  Hydrophilic surface: 77.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.