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


PUBCHEM-ZINC05644778

 MMsINC code: MMs03333434
Type: Neutral
Formula: C18H24N4O2
SMILES:   O(C(=O)c1cnc2n(ncc2c1NCCC=1CCCCC=1)C)CC
InChI:   InChI=1/C18H24N4O2/c1-3-24-18(23)15-11-20-17-14(12-21-22(17)2)16(15)19-10-9-13-7-5-4-6-8-13/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,20)

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)=119.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -4.01328  SlogP: 3.8066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879521  Sterimol/B1: 2.52563  Sterimol/B2: 3.30113  Sterimol/B3: 4.09116
  Sterimol/B4: 11.8613  Sterimol/L: 14.4423 
 
 Surface and Volume Properties
  Accessible surface: 617.166  Positive charged surface: 494.342  Negative charged surface: 118.264  Volume: 329
  Hydrophobic surface: 513.495  Hydrophilic surface: 103.671
 
 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.