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PUBCHEM-ZINC05117335

 MMsINC code: MMs03204923
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1C(CO)C(O)CC1n1cc(nc1)-c1cc(NC(=O)c2ccccc2)ccc1
InChI:   InChI=1/C21H21N3O4/c25-12-19-18(26)10-20(28-19)24-11-17(22-13-24)15-7-4-8-16(9-15)23-21(27)14-5-2-1-3-6-14/h1-9,11,13,18-20,25-26H,10,12H2,(H,23,27)/t18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.21718  SlogP: 2.5386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354197  Sterimol/B1: 3.12162  Sterimol/B2: 3.68479  Sterimol/B3: 4.2661
  Sterimol/B4: 8.72653  Sterimol/L: 19.1207 
 
 Surface and Volume Properties
  Accessible surface: 661.738  Positive charged surface: 423.235  Negative charged surface: 238.503  Volume: 357.875
  Hydrophobic surface: 490.528  Hydrophilic surface: 171.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.