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PUBCHEM-ZINC01466695

 MMsINC code: MMs02810080
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C21H20N2O5/c1-12(2)18(23-20(25)14-5-3-4-6-15(14)21(23)26)19(24)22-10-13-7-8-16-17(9-13)28-11-27-16/h3-9,12,18H,10-11H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.56105  SlogP: 2.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732516  Sterimol/B1: 2.75287  Sterimol/B2: 3.87319  Sterimol/B3: 4.27853
  Sterimol/B4: 6.38174  Sterimol/L: 18.8399 
 
 Surface and Volume Properties
  Accessible surface: 627.674  Positive charged surface: 380.199  Negative charged surface: 247.475  Volume: 348.5
  Hydrophobic surface: 448.114  Hydrophilic surface: 179.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.