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IBS-ZINC04026559

 MMsINC code: MMs01875008
Type: Neutral
Formula: C25H38N2O4
SMILES:   O(C(=O)c1[nH]c(Cc2[nH]c(C(OCC)=O)c(C)c2CCCC)c(CCCC)c1C)CC
InChI:   InChI=1/C25H38N2O4/c1-7-11-13-18-16(5)22(24(28)30-9-3)26-20(18)15-21-19(14-12-8-2)17(6)23(27-21)25(29)31-10-4/h26-27H,7-15H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.589 g/mol  logS: -5.83701  SlogP: 5.58895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109235  Sterimol/B1: 3.92025  Sterimol/B2: 4.18618  Sterimol/B3: 4.42538
  Sterimol/B4: 9.94355  Sterimol/L: 18.7158 
 
 Surface and Volume Properties
  Accessible surface: 759.012  Positive charged surface: 550.862  Negative charged surface: 208.15  Volume: 454.25
  Hydrophobic surface: 576.251  Hydrophilic surface: 182.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.