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IBS-ZINC02239138

 MMsINC code: MMs01812727
Type: Neutral
Formula: C25H26N2O4
SMILES:   Oc1c/2c(ccc1)C(=O)C(N1CCCC1)=C\C\2=N/c1ccc(cc1)C(OCCCC)=O
InChI:   InChI=1/C25H26N2O4/c1-2-3-15-31-25(30)17-9-11-18(12-10-17)26-20-16-21(27-13-4-5-14-27)24(29)19-7-6-8-22(28)23(19)20/h6-12,16,28H,2-5,13-15H2,1H3/b26-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.14779  SlogP: 4.6459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049008  Sterimol/B1: 2.49004  Sterimol/B2: 5.19841  Sterimol/B3: 6.24527
  Sterimol/B4: 6.50422  Sterimol/L: 20.4707 
 
 Surface and Volume Properties
  Accessible surface: 729.701  Positive charged surface: 514.637  Negative charged surface: 215.064  Volume: 409.375
  Hydrophobic surface: 586.47  Hydrophilic surface: 143.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.