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


CHEMDIV-ZINC04910245

 MMsINC code: MMs00964253
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(NCCN(CC)CC)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C24H30N4O/c1-4-18-11-7-9-13-21(18)26-23-17-20(19-12-8-10-14-22(19)27-23)24(29)25-15-16-28(5-2)6-3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,29)(H,26,27)

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)=102.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -5.27913  SlogP: 4.61237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345239  Sterimol/B1: 2.25484  Sterimol/B2: 3.21341  Sterimol/B3: 4.05532
  Sterimol/B4: 11.807  Sterimol/L: 19.2385 
 
 Surface and Volume Properties
  Accessible surface: 716.726  Positive charged surface: 473.655  Negative charged surface: 238.715  Volume: 410.75
  Hydrophobic surface: 594.446  Hydrophilic surface: 122.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00964254
CHEMDIV-ZINC04910245