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


NANOSIN-ZINC01506235

 MMsINC code: MMs02195091
Type: Neutral
Formula: C27H20N4O3
SMILES:   O=C(N1C=CN(C(=O)c2ccccc2)C1c1nccn1C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H20N4O3/c32-25(20-10-4-1-5-11-20)29-17-16-28-23(29)24-30(26(33)21-12-6-2-7-13-21)18-19-31(24)27(34)22-14-8-3-9-15-22/h1-19,24H

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)=230.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.482 g/mol  logS: -5.58155  SlogP: 4.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178652  Sterimol/B1: 3.40442  Sterimol/B2: 3.84557  Sterimol/B3: 5.21958
  Sterimol/B4: 7.02842  Sterimol/L: 16.6336 
 
 Surface and Volume Properties
  Accessible surface: 616.015  Positive charged surface: 346.169  Negative charged surface: 269.846  Volume: 415
  Hydrophobic surface: 524.929  Hydrophilic surface: 91.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.