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


NCID-ZINC05596478

 MMsINC code: MMs02478552
Type: Neutral
Formula: C31H34N4O7
SMILES:   O(C)c1nc2cc(ccc2nc1OC)CNc1c2c(cccc2)c(cc1)C(=O)NC(CCC(OCC)=O
)C(OCC)=O
InChI:   InChI=1/C31H34N4O7/c1-5-41-27(36)16-15-25(31(38)42-6-2)33-28(37)22-12-14-23(21-10-8-7-9-20(21)22)32-18-19-11-13-24-26(17-19)35-30(40-4)29(34-24)39-3/h7-14,17,25,32H,5-6,15-16,18H2,1-4H3,(H,33,37)/t25-/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)=168.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.634 g/mol  logS: -6.55018  SlogP: 4.6835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573855  Sterimol/B1: 2.34758  Sterimol/B2: 4.34712  Sterimol/B3: 5.41786
  Sterimol/B4: 12.5328  Sterimol/L: 25.0081 
 
 Surface and Volume Properties
  Accessible surface: 995.389  Positive charged surface: 697.071  Negative charged surface: 287.153  Volume: 542.75
  Hydrophobic surface: 789.94  Hydrophilic surface: 205.449
 
 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: 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.