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


CHEMDIV-ZINC04910444

 MMsINC code: MMs00964337
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(NCCN(CC)CC)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H30N4O/c1-4-18-11-13-19(14-12-18)26-23-17-21(20-9-7-8-10-22(20)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)=101.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -5.59258  SlogP: 4.61237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298736  Sterimol/B1: 2.39961  Sterimol/B2: 3.03665  Sterimol/B3: 4.87488
  Sterimol/B4: 9.68801  Sterimol/L: 21.03 
 
 Surface and Volume Properties
  Accessible surface: 736.837  Positive charged surface: 495.327  Negative charged surface: 235.94  Volume: 408.125
  Hydrophobic surface: 594.063  Hydrophilic surface: 142.774
 
 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


MMs00964338
CHEMDIV-ZINC04910444