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


IBS-ZINC02452013

 MMsINC code: MMs01868584
Type: Ionized
Formula: C12H29N3+2
SMILES:   [NH2+](CCN(C)C)C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C12H27N3/c1-10-9-15(5)11(2)8-12(10)13-6-7-14(3)4/h10-13H,6-9H2,1-5H3/p+2/t10-,11-,12+/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)=49.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: -0.18584  SlogP: -1.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692587  Sterimol/B1: 2.30156  Sterimol/B2: 2.78324  Sterimol/B3: 3.93325
  Sterimol/B4: 6.87213  Sterimol/L: 14.8969 
 
 Surface and Volume Properties
  Accessible surface: 486.391  Positive charged surface: 446.407  Negative charged surface: 39.9841  Volume: 258.875
  Hydrophobic surface: 400.608  Hydrophilic surface: 85.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs01868582
IBS-ZINC02452013