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


NCID-ZINC05808034

 MMsINC code: MMs02498117
Type: Neutral
Formula: C34H40N2O4
SMILES:   O(C(=O)c1ccc(\N=C\c2ccc(cc2)\C=N/c2ccc(cc2)C(OCCC(CC)C)=O)cc
1)CCC(CC)C
InChI:   InChI=1/C34H40N2O4/c1-5-25(3)19-21-39-33(37)29-11-15-31(16-12-29)35-23-27-7-9-28(10-8-27)24-36-32-17-13-30(14-18-32)34(38)40-22-20-26(4)6-2/h7-18,23-26H,5-6,19-22H2,1-4H3/b35-23-,36-24+/t25-,26+/m1/s1

Download   format file 
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)=172.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.704 g/mol  logS: -10.1471  SlogP: 8.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529567  Sterimol/B1: 3.26112  Sterimol/B2: 6.33661  Sterimol/B3: 6.70153
  Sterimol/B4: 11.0508  Sterimol/L: 22.0761 
 
 Surface and Volume Properties
  Accessible surface: 995.302  Positive charged surface: 661.193  Negative charged surface: 334.109  Volume: 561.375
  Hydrophobic surface: 785.101  Hydrophilic surface: 210.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.