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


PUBCHEM-ZINC03960761

 MMsINC code: MMs03085947
Type: Neutral
Formula: C34H30N4+2
SMILES:   [n+]12Cc3cc(C[n+]4c5c(c(NCc6ccc(CNc(c7c1cccc7)cc2)cc6)cc4)cc
cc5)ccc3
InChI:   InChI=1/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2/b35-31+,36-32+

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)=258.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.642 g/mol  logS: -7.32022  SlogP: 7.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114168  Sterimol/B1: 2.23432  Sterimol/B2: 6.085  Sterimol/B3: 6.14725
  Sterimol/B4: 6.25291  Sterimol/L: 17.8071 
 
 Surface and Volume Properties
  Accessible surface: 705.262  Positive charged surface: 452.032  Negative charged surface: 242.412  Volume: 490.375
  Hydrophobic surface: 628.445  Hydrophilic surface: 76.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.