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


PUBCHEM-ZINC05941414

 MMsINC code: MMs03454396
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C24H24N4O/c1-17-8-9-19(18(2)14-17)23-15-21(20-6-3-4-7-22(20)27-23)24(29)26-10-5-12-28-13-11-25-16-28/h3-4,6-9,11,13-16H,5,10,12H2,1-2H3,(H,26,29)

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)=88.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.95691  SlogP: 4.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472761  Sterimol/B1: 2.05626  Sterimol/B2: 3.10144  Sterimol/B3: 4.1621
  Sterimol/B4: 12.9227  Sterimol/L: 16.4918 
 
 Surface and Volume Properties
  Accessible surface: 694.889  Positive charged surface: 453.829  Negative charged surface: 232.061  Volume: 387.5
  Hydrophobic surface: 613.575  Hydrophilic surface: 81.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.