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IBS-ZINC01793482

 MMsINC code: MMs01775195
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCOC
InChI:   InChI=1/C21H24N2O4/c1-26-14-6-13-22-21(25)19(15-16-9-11-18(27-2)12-10-16)23-20(24)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,22,25)(H,23,24)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.43764  SlogP: 2.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032646  Sterimol/B1: 3.37507  Sterimol/B2: 3.57363  Sterimol/B3: 5.74124
  Sterimol/B4: 7.09018  Sterimol/L: 19.6175 
 
 Surface and Volume Properties
  Accessible surface: 668.21  Positive charged surface: 460.109  Negative charged surface: 208.101  Volume: 365
  Hydrophobic surface: 586.461  Hydrophilic surface: 81.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.