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


NCID-ZINC01560346

 MMsINC code: MMs02222796
Type: Ionized
Formula: C17H29N4O+
SMILES:   o1c2ncnc(NC(CCC[NH+](CC)CC)C)c2c(C)c1C
InChI:   InChI=1/C17H28N4O/c1-6-21(7-2)10-8-9-12(3)20-16-15-13(4)14(5)22-17(15)19-11-18-16/h11-12H,6-10H2,1-5H3,(H,18,19,20)/p+1/t12-/m0/s1

Download   format file 
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)=13.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -4.33782  SlogP: 2.34494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141811  Sterimol/B1: 2.10226  Sterimol/B2: 5.03575  Sterimol/B3: 5.59517
  Sterimol/B4: 6.51005  Sterimol/L: 15.1349 
 
 Surface and Volume Properties
  Accessible surface: 620.602  Positive charged surface: 458.207  Negative charged surface: 156.989  Volume: 332.125
  Hydrophobic surface: 457.462  Hydrophilic surface: 163.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02222795
NCID-ZINC01560346