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CHEMDIV-ZINC01404765

 MMsINC code: MMs00865521
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(OC)ccc1C1NC(=O)c2[nH]nc(c12)-c1ccc(OCC)cc1
InChI:   InChI=1/C21H21N3O4/c1-4-28-13-7-5-12(6-8-13)18-17-19(22-21(25)20(17)24-23-18)15-10-9-14(26-2)11-16(15)27-3/h5-11,19H,4H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.8838  SlogP: 3.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244019  Sterimol/B1: 4.81083  Sterimol/B2: 5.40453  Sterimol/B3: 5.54867
  Sterimol/B4: 7.13102  Sterimol/L: 15.1739 
 
 Surface and Volume Properties
  Accessible surface: 641.008  Positive charged surface: 450.495  Negative charged surface: 190.513  Volume: 352.125
  Hydrophobic surface: 453.32  Hydrophilic surface: 187.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.