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CHEMDIV-ZINC04035777

 MMsINC code: MMs00923910
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(CC)c1ccc(NC(=O)C(NC(=O)c2ccccc2CO)CC)cc1
InChI:   InChI=1/C20H24N2O4/c1-3-18(22-19(24)17-8-6-5-7-14(17)13-23)20(25)21-15-9-11-16(12-10-15)26-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,21,25)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -4.20503  SlogP: 2.9911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375535  Sterimol/B1: 2.32679  Sterimol/B2: 2.79133  Sterimol/B3: 4.35823
  Sterimol/B4: 8.33686  Sterimol/L: 19.3725 
 
 Surface and Volume Properties
  Accessible surface: 649.75  Positive charged surface: 426.697  Negative charged surface: 223.053  Volume: 348.375
  Hydrophobic surface: 497.63  Hydrophilic surface: 152.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.