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IBS-ZINC04089811

 MMsINC code: MMs01880202
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1cc2CCN(Cc2cc1OC)C(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C23H28N2O4/c1-15(2)21(24-22(26)16-8-6-5-7-9-16)23(27)25-11-10-17-12-19(28-3)20(29-4)13-18(17)14-25/h5-9,12-13,15,21H,10-11,14H2,1-4H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.38087  SlogP: 3.30947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184369  Sterimol/B1: 2.43393  Sterimol/B2: 2.87454  Sterimol/B3: 7.00545
  Sterimol/B4: 7.32732  Sterimol/L: 18.2567 
 
 Surface and Volume Properties
  Accessible surface: 674.686  Positive charged surface: 472.415  Negative charged surface: 202.271  Volume: 389.75
  Hydrophobic surface: 575.184  Hydrophilic surface: 99.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.