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


NCID-ZINC01704415

 MMsINC code: MMs02333225
Type: Tautomer
Formula: C17H28N6
SMILES:   n1c2nc(N)cc(NC(CCCN(CC)CC)C)c2ncc1C
InChI:   InChI=1/C17H28N6/c1-5-23(6-2)9-7-8-12(3)20-14-10-15(18)22-17-16(14)19-11-13(4)21-17/h10-12H,5-9H2,1-4H3,(H3,18,20,21,22)/t12-/m1/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)=83.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.453 g/mol  logS: -2.56061  SlogP: 2.83782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111625  Sterimol/B1: 2.60019  Sterimol/B2: 3.24233  Sterimol/B3: 5.36714
  Sterimol/B4: 8.61208  Sterimol/L: 16.8129 
 
 Surface and Volume Properties
  Accessible surface: 626.015  Positive charged surface: 482.681  Negative charged surface: 143.334  Volume: 339.125
  Hydrophobic surface: 426.238  Hydrophilic surface: 199.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02333224
NCID-ZINC01704415