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


IBS-ZINC02253124

 MMsINC code: MMs01815766
Type: Neutral
Formula: C24H22N4O
SMILES:   Oc1cc(ccc1)-c1nc2n(n1)C=NC1=C2C2(CCCCC2)Cc2c1cccc2
InChI:   InChI=1/C24H22N4O/c29-18-9-6-8-16(13-18)22-26-23-20-21(25-15-28(23)27-22)19-10-3-2-7-17(19)14-24(20)11-4-1-5-12-24/h2-3,6-10,13,15,29H,1,4-5,11-12,14H2

Download   format file 
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)=115.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -7.73584  SlogP: 4.91557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446031  Sterimol/B1: 3.26214  Sterimol/B2: 3.99748  Sterimol/B3: 4.67517
  Sterimol/B4: 7.14571  Sterimol/L: 17.7121 
 
 Surface and Volume Properties
  Accessible surface: 621.768  Positive charged surface: 408.838  Negative charged surface: 212.93  Volume: 368
  Hydrophobic surface: 508.015  Hydrophilic surface: 113.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.