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ENAMINE-ZINC03237237

 MMsINC code: MMs01322633
Type: Neutral
Formula: C24H28N2O5
SMILES:   O1c2c(ccc(OCC(O)CN3CCN(CC3)c3ccccc3OC)c2)C(=CC1=O)C
InChI:   InChI=1/C24H28N2O5/c1-17-13-24(28)31-23-14-19(7-8-20(17)23)30-16-18(27)15-25-9-11-26(12-10-25)21-5-3-4-6-22(21)29-2/h3-8,13-14,18,27H,9-12,15-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.7681  SlogP: 2.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039785  Sterimol/B1: 3.17244  Sterimol/B2: 3.90076  Sterimol/B3: 4.38962
  Sterimol/B4: 6.24709  Sterimol/L: 22.5931 
 
 Surface and Volume Properties
  Accessible surface: 737.452  Positive charged surface: 513.725  Negative charged surface: 223.727  Volume: 408.75
  Hydrophobic surface: 605.463  Hydrophilic surface: 131.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01322634
ENAMINE-ZINC03237237