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


CHEMDIV-ZINC06737437

 MMsINC code: MMs01005674
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(Nc1ccc(cc1)C)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-4-7-20(8-5-16)27-24(29)22-15-26-28(21-9-6-17(2)18(3)14-21)23(22)19-10-12-25-13-11-19/h4-9,14-15,19,25H,10-13H2,1-3H3,(H,27,29)

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)=126.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.31237  SlogP: 4.51686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470659  Sterimol/B1: 3.35561  Sterimol/B2: 4.2901  Sterimol/B3: 4.87632
  Sterimol/B4: 5.43328  Sterimol/L: 19.5689 
 
 Surface and Volume Properties
  Accessible surface: 682.816  Positive charged surface: 457.249  Negative charged surface: 225.566  Volume: 393.25
  Hydrophobic surface: 622.945  Hydrophilic surface: 59.871
 
 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


MMs01005675
CHEMDIV-ZINC06737437