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NCID-ZINC01589281

 MMsINC code: MMs02244614
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)CCC(NC(=O)c1ccccc1)CNC(=O)c1ccccc1)CC
InChI:   InChI=1/C21H24N2O4/c1-2-27-19(24)14-13-18(23-21(26)17-11-7-4-8-12-17)15-22-20(25)16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.29055  SlogP: 2.5583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502233  Sterimol/B1: 2.81967  Sterimol/B2: 3.89465  Sterimol/B3: 4.34301
  Sterimol/B4: 8.60936  Sterimol/L: 19.5202 
 
 Surface and Volume Properties
  Accessible surface: 684.268  Positive charged surface: 418.219  Negative charged surface: 266.048  Volume: 363.75
  Hydrophobic surface: 559.116  Hydrophilic surface: 125.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.