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


CHEMDIV-ZINC02947999

 MMsINC code: MMs00896651
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NC(CCc2ccccc2)C)C)C(=C1)C
InChI:   InChI=1/C24H26N4O2/c1-16(13-14-19-9-5-4-6-10-19)25-24(30)18(3)28-21-12-8-7-11-20(21)23-26-22(29)15-17(2)27(23)28/h4-12,15-16,18H,13-14H2,1-3H3,(H,25,30)/t16-,18+/m0/s1

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)=135.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.44403  SlogP: 3.44017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968591  Sterimol/B1: 3.45678  Sterimol/B2: 4.00005  Sterimol/B3: 5.0011
  Sterimol/B4: 8.27043  Sterimol/L: 17.9581 
 
 Surface and Volume Properties
  Accessible surface: 680.274  Positive charged surface: 385.648  Negative charged surface: 294.625  Volume: 399.125
  Hydrophobic surface: 542.609  Hydrophilic surface: 137.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.