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IBS-ZINC02151289

 MMsINC code: MMs01795938
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(Cc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cccc1)c1ccccc1C(OCC)=O
InChI:   InChI=1/C28H28N2O4/c1-3-33-28(31)22-9-5-7-11-25(22)34-17-19-16-18(12-13-24(19)32-2)26-27-21(14-15-29-26)20-8-4-6-10-23(20)30-27/h4-13,16,26,29-30H,3,14-15,17H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -6.09757  SlogP: 5.52917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174812  Sterimol/B1: 2.25826  Sterimol/B2: 4.48473  Sterimol/B3: 6.85902
  Sterimol/B4: 13.5746  Sterimol/L: 17.4091 
 
 Surface and Volume Properties
  Accessible surface: 780.631  Positive charged surface: 541.365  Negative charged surface: 234.113  Volume: 446.625
  Hydrophobic surface: 699  Hydrophilic surface: 81.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01795939
IBS-ZINC02151289