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


PUBCHEM-ZINC04458062

 MMsINC code: MMs03122076
Type: Neutral
Formula: C31H29N5O2
SMILES:   O=C(NCCCC)c1c2nc3c(nc2n(Cc2ccccc2)c1NC(=O)\C=C/c1ccccc1)cccc
3
InChI:   InChI=1/C31H29N5O2/c1-2-3-20-32-31(38)27-28-30(34-25-17-11-10-16-24(25)33-28)36(21-23-14-8-5-9-15-23)29(27)35-26(37)19-18-22-12-6-4-7-13-22/h4-19H,2-3,20-21H2,1H3,(H,32,38)(H,35,37)/b19-18-

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)=164.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.606 g/mol  logS: -8.29171  SlogP: 6.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.50203  Sterimol/B1: 2.15508  Sterimol/B2: 6.04231  Sterimol/B3: 7.3372
  Sterimol/B4: 13.0435  Sterimol/L: 15.0445 
 
 Surface and Volume Properties
  Accessible surface: 858.067  Positive charged surface: 530.476  Negative charged surface: 327.591  Volume: 496.5
  Hydrophobic surface: 745.776  Hydrophilic surface: 112.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.