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COMGENEX-ZINC06682917

 MMsINC code: MMs01181078
Type: Neutral
Formula: C24H36N2O5
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)CC1CCCCC1)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C24H36N2O5/c1-17(25-23(28)31-24(2,3)4)14-26(22(27)13-18-8-6-5-7-9-18)15-19-10-11-20-21(12-19)30-16-29-20/h10-12,17-18H,5-9,13-16H2,1-4H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.561 g/mol  logS: -5.62154  SlogP: 4.8939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190971  Sterimol/B1: 2.44259  Sterimol/B2: 6.18094  Sterimol/B3: 7.83992
  Sterimol/B4: 10.0244  Sterimol/L: 15.38 
 
 Surface and Volume Properties
  Accessible surface: 738.246  Positive charged surface: 530.299  Negative charged surface: 207.947  Volume: 432.5
  Hydrophobic surface: 563.841  Hydrophilic surface: 174.405
 
 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.