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


PUBCHEM-ZINC05957896

 MMsINC code: MMs03460682
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(N)c1c2nc3c(cccc3)c(NCCN(C)C)c2ccc1
InChI:   InChI=1/C18H20N4O/c1-22(2)11-10-20-16-12-6-3-4-9-15(12)21-17-13(16)7-5-8-14(17)18(19)23/h3-9H,10-11H2,1-2H3,(H2,19,23)(H,20,21)

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)=143.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.76657  SlogP: 2.4604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596731  Sterimol/B1: 2.35216  Sterimol/B2: 3.71494  Sterimol/B3: 4.50099
  Sterimol/B4: 8.47007  Sterimol/L: 15.7037 
 
 Surface and Volume Properties
  Accessible surface: 561.079  Positive charged surface: 395.071  Negative charged surface: 156.579  Volume: 304.875
  Hydrophobic surface: 423.241  Hydrophilic surface: 137.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03460683
PUBCHEM-ZINC05957896