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ENAMINE-ZINC06789814

 MMsINC code: MMs01699079
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1c2cc(CNC(=O)CCCN3C(=O)c4c(cccc4)C3=O)c(OCC)cc2CC1C
InChI:   InChI=1/C24H26N2O5/c1-3-30-20-12-16-11-15(2)31-21(16)13-17(20)14-25-22(27)9-6-10-26-23(28)18-7-4-5-8-19(18)24(26)29/h4-5,7-8,12-13,15H,3,6,9-11,14H2,1-2H3,(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.89794  SlogP: 3.36767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269983  Sterimol/B1: 2.41207  Sterimol/B2: 3.03203  Sterimol/B3: 3.86271
  Sterimol/B4: 8.95119  Sterimol/L: 22.4592 
 
 Surface and Volume Properties
  Accessible surface: 754.975  Positive charged surface: 497.959  Negative charged surface: 257.016  Volume: 404.375
  Hydrophobic surface: 565.403  Hydrophilic surface: 189.572
 
 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: no related molecules available.