logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06620820

 MMsINC code: MMs03823606
Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(CCCC)c1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-5-16-31-20-13-9-12-19(17-20)22-21(23(28)18-10-7-6-8-11-18)24(29)25(30)27(22)15-14-26(2)3/h6-13,17,22,28H,4-5,14-16H2,1-3H3/b23-21-/t22-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=111.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.85507  SlogP: 3.9443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154299  Sterimol/B1: 3.09372  Sterimol/B2: 4.51754  Sterimol/B3: 5.9138
  Sterimol/B4: 9.2291  Sterimol/L: 17.4012 
 
 Surface and Volume Properties
  Accessible surface: 709.877  Positive charged surface: 505.7  Negative charged surface: 204.177  Volume: 421.625
  Hydrophobic surface: 566.468  Hydrophilic surface: 143.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   
Parent related molecule:


MMs03823602
PUBCHEM-ZINC06620820