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


PUBCHEM-ZINC02548437

 MMsINC code: MMs02899242
Type: Neutral
Formula: C16H24N4O
SMILES:   O(CCCNc1nc(nc2c1cccc2)CCN(C)C)C
InChI:   InChI=1/C16H24N4O/c1-20(2)11-9-15-18-14-8-5-4-7-13(14)16(19-15)17-10-6-12-21-3/h4-5,7-8H,6,9-12H2,1-3H3,(H,17,18,19)

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)=44.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -2.35129  SlogP: 2.18227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459183  Sterimol/B1: 2.36787  Sterimol/B2: 3.52965  Sterimol/B3: 4.08401
  Sterimol/B4: 9.82501  Sterimol/L: 16.2982 
 
 Surface and Volume Properties
  Accessible surface: 603.619  Positive charged surface: 496.076  Negative charged surface: 102.539  Volume: 302.625
  Hydrophobic surface: 546.349  Hydrophilic surface: 57.27
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02899243
PUBCHEM-ZINC02548437