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


NCID-ZINC04830611

 MMsINC code: MMs02410765
Type: Neutral
Formula: C34H34N6O2
SMILES:   O=C(Nc1ccc(NC2=C[CH-]N(C=C2)CC)cc1)c1ccc(cc1)C(=O)Nc1ccc(Nc2
cc[n+](cc2)CC)cc1
InChI:   InChI=1/C34H33N6O2/c1-3-39-21-17-31(18-22-39)35-27-9-13-29(14-10-27)37-33(41)25-5-7-26(8-6-25)34(42)38-30-15-11-28(12-16-30)36-32-19-23-40(4-2)24-20-32/h5-24H,3-4H2,1-2H3,(H3,35,37,38,41,42)/q-1/p+1

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)=250.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.686 g/mol  logS: -6.87975  SlogP: 6.81539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148269  Sterimol/B1: 3.19644  Sterimol/B2: 3.88411  Sterimol/B3: 3.98797
  Sterimol/B4: 6.77216  Sterimol/L: 29.77 
 
 Surface and Volume Properties
  Accessible surface: 957.617  Positive charged surface: 595.424  Negative charged surface: 362.193  Volume: 554.375
  Hydrophobic surface: 720.991  Hydrophilic surface: 236.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  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.