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


PUBCHEM-ZINC06379954

 MMsINC code: MMs03693353
Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-16-31-20-13-8-12-19(17-20)23(28)21-22(18-10-6-5-7-11-18)27(25(30)24(21)29)15-9-14-26(2)3/h5-8,10-13,17,22,28H,4,9,14-16H2,1-3H3/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)=93.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.54162  SlogP: 3.9443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114779  Sterimol/B1: 3.19725  Sterimol/B2: 4.17149  Sterimol/B3: 5.71067
  Sterimol/B4: 8.13483  Sterimol/L: 19.5276 
 
 Surface and Volume Properties
  Accessible surface: 724.51  Positive charged surface: 510.912  Negative charged surface: 213.598  Volume: 423.25
  Hydrophobic surface: 583.25  Hydrophilic surface: 141.26
 
 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:


MMs03693351
PUBCHEM-ZINC06379954