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


PUBCHEM-ZINC05929510

 MMsINC code: MMs03448476
Type: Neutral
Formula: C16H22N4
SMILES:   n1ccccc1C(NCCNC(C)c1ncccc1)C
InChI:   InChI=1/C16H22N4/c1-13(15-7-3-5-9-19-15)17-11-12-18-14(2)16-8-4-6-10-20-16/h3-10,13-14,17-18H,11-12H2,1-2H3/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)=68.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -1.1042  SlogP: 2.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811753  Sterimol/B1: 2.27914  Sterimol/B2: 2.76263  Sterimol/B3: 5.19625
  Sterimol/B4: 5.84257  Sterimol/L: 17.471 
 
 Surface and Volume Properties
  Accessible surface: 573.076  Positive charged surface: 412.141  Negative charged surface: 160.936  Volume: 291.5
  Hydrophobic surface: 495.24  Hydrophilic surface: 77.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03448477
PUBCHEM-ZINC05929510