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


PUBCHEM-ZINC05721227

 MMsINC code: MMs03358879
Type: Neutral
Formula: C18H26N4O
SMILES:   O1C(CN(CC1C)c1nc(nc2c1cccc2)CCN(C)C)C
InChI:   InChI=1/C18H26N4O/c1-13-11-22(12-14(2)23-13)18-15-7-5-6-8-16(15)19-17(20-18)9-10-21(3)4/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m0/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)=115.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.08373  SlogP: 2.34747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117483  Sterimol/B1: 2.15394  Sterimol/B2: 2.4947  Sterimol/B3: 5.65888
  Sterimol/B4: 10.3503  Sterimol/L: 15.2127 
 
 Surface and Volume Properties
  Accessible surface: 602.54  Positive charged surface: 464.8  Negative charged surface: 133.157  Volume: 324.75
  Hydrophobic surface: 515.586  Hydrophilic surface: 86.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03358880
PUBCHEM-ZINC05721227