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ENAMINE-ZINC03556996

 MMsINC code: MMs01506951
Type: Neutral
Formula: C24H32N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OC(C(=O)N(CC)C2CCCCC2)C)=O)c1C
InChI:   InChI=1/C24H32N2O5/c1-5-26(20-9-7-6-8-10-20)23(27)18(4)30-24(28)19-11-13-21(14-12-19)29-15-22-16(2)25-31-17(22)3/h11-14,18,20H,5-10,15H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=112.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -5.05016  SlogP: 4.86334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558844  Sterimol/B1: 2.48866  Sterimol/B2: 4.28037  Sterimol/B3: 4.52426
  Sterimol/B4: 8.3159  Sterimol/L: 20.168 
 
 Surface and Volume Properties
  Accessible surface: 747.931  Positive charged surface: 476.598  Negative charged surface: 271.333  Volume: 424.375
  Hydrophobic surface: 632.776  Hydrophilic surface: 115.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.