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


MDPI-ZINC04262735

 MMsINC code: MMs02184888
Type: Neutral
Formula: C25H22N2O4
SMILES:   O1c2c(C=C(/C(=N\C(C\N=C(\C)/C3=Cc4c(OC3=O)cccc4)C)/C)C1=O)cc
cc2
InChI:   InChI=1/C25H22N2O4/c1-15(27-17(3)21-13-19-9-5-7-11-23(19)31-25(21)29)14-26-16(2)20-12-18-8-4-6-10-22(18)30-24(20)28/h4-13,15H,14H2,1-3H3/b26-16-,27-17-/t15-/m1/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)=144.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -7.16481  SlogP: 4.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115353  Sterimol/B1: 1.969  Sterimol/B2: 4.16061  Sterimol/B3: 5.07048
  Sterimol/B4: 7.7528  Sterimol/L: 18.972 
 
 Surface and Volume Properties
  Accessible surface: 664.433  Positive charged surface: 386.415  Negative charged surface: 278.019  Volume: 399.125
  Hydrophobic surface: 559.462  Hydrophilic surface: 104.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02184889
MDPI-ZINC04262735