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


NCID-ZINC01659434

 MMsINC code: MMs02297069
Type: Neutral
Formula: C24H24N4O
SMILES:   o1c(ccc1-c1ccc(cc1)C=1NCCCN=1)-c1ccc(cc1)C=1NCCCN=1
InChI:   InChI=1/C24H24N4O/c1-13-25-23(26-14-1)19-7-3-17(4-8-19)21-11-12-22(29-21)18-5-9-20(10-6-18)24-27-15-2-16-28-24/h3-12H,1-2,13-16H2,(H,25,26)(H,27,28)

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)=70.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.95691  SlogP: 4.0934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00563842  Sterimol/B1: 2.97685  Sterimol/B2: 3.0014  Sterimol/B3: 4.22396
  Sterimol/B4: 5.50575  Sterimol/L: 23.2036 
 
 Surface and Volume Properties
  Accessible surface: 692.673  Positive charged surface: 495.434  Negative charged surface: 197.239  Volume: 387
  Hydrophobic surface: 609.871  Hydrophilic surface: 82.802
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.