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


CHEMDIV-ZINC06867953

 MMsINC code: MMs01049271
Type: Neutral
Formula: C24H32N6O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)CCc1n2N=C(N(CC)CC)C=Cc2nn1
InChI:   InChI=1/C24H32N6O/c1-3-28(4-2)23-11-10-21-25-26-22(30(21)27-23)12-13-24(31)29-16-14-20(15-17-29)18-19-8-6-5-7-9-19/h5-11,20H,3-4,12-18H2,1-2H3

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)=65.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.852  SlogP: 3.22214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110545  Sterimol/B1: 2.36192  Sterimol/B2: 3.72385  Sterimol/B3: 7.20179
  Sterimol/B4: 8.02345  Sterimol/L: 18.2931 
 
 Surface and Volume Properties
  Accessible surface: 751.801  Positive charged surface: 511.355  Negative charged surface: 240.445  Volume: 428.5
  Hydrophobic surface: 607.854  Hydrophilic surface: 143.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.