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


ENAMINE-ZINC03266383

 MMsINC code: MMs01339874
Type: Neutral
Formula: C24H24N4O
SMILES:   Oc1cc(N(CC)CC)ccc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C24H24N4O/c1-3-27(4-2)16-13-14-18(22(29)15-16)24-25-19-10-6-5-9-17(19)23-26-20-11-7-8-12-21(20)28(23)24/h5-15,24-25,29H,3-4H2,1-2H3/t24-/m1/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)=117.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.19806  SlogP: 5.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144965  Sterimol/B1: 3.89623  Sterimol/B2: 4.03766  Sterimol/B3: 5.33136
  Sterimol/B4: 8.27649  Sterimol/L: 13.721 
 
 Surface and Volume Properties
  Accessible surface: 644.208  Positive charged surface: 412.4  Negative charged surface: 231.807  Volume: 382.5
  Hydrophobic surface: 508.508  Hydrophilic surface: 135.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.