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


NANOSIN-ZINC01808786

 MMsINC code: MMs02199193
Type: Neutral
Formula: C32H26N4O
SMILES:   O=C(N\N=C\c1c2c([nH]c1)cccc2)CCn1c2c(cccc2)c(c1-c1ccccc1)-c1
ccccc1
InChI:   InChI=1/C32H26N4O/c37-30(35-34-22-25-21-33-28-17-9-7-15-26(25)28)19-20-36-29-18-10-8-16-27(29)31(23-11-3-1-4-12-23)32(36)24-13-5-2-6-14-24/h1-18,21-22,33H,19-20H2,(H,35,37)/b34-22+

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)=118.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.587 g/mol  logS: -8.74188  SlogP: 7.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757722  Sterimol/B1: 4.29906  Sterimol/B2: 5.1545  Sterimol/B3: 5.33523
  Sterimol/B4: 8.62033  Sterimol/L: 21.7538 
 
 Surface and Volume Properties
  Accessible surface: 817.04  Positive charged surface: 468.474  Negative charged surface: 338.319  Volume: 484.875
  Hydrophobic surface: 690.181  Hydrophilic surface: 126.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.