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


NCID-ZINC01615561

 MMsINC code: MMs02265187
Type: Ionized
Formula: C11H21N4+
SMILES:   [NH2+](C(C#N)(C)C)CCCNC(C#N)(C)C
InChI:   InChI=1/C11H20N4/c1-10(2,8-12)14-6-5-7-15-11(3,4)9-13/h14-15H,5-7H2,1-4H3/p+1

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)=35.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.317 g/mol  logS: -1.36538  SlogP: 0.133868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942195  Sterimol/B1: 2.45535  Sterimol/B2: 2.54614  Sterimol/B3: 4.53659
  Sterimol/B4: 4.98908  Sterimol/L: 15.1397 
 
 Surface and Volume Properties
  Accessible surface: 486.174  Positive charged surface: 320.137  Negative charged surface: 166.037  Volume: 239.625
  Hydrophobic surface: 256.648  Hydrophilic surface: 229.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02265185
NCID-ZINC01615561