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


NCID-ZINC05758935

 MMsINC code: MMs02495090
Type: Ionized
Formula: C14H31N3+2
SMILES:   [NH+]12CC(CC1CCCC2)C([NH2+]CCN(C)C)C
InChI:   InChI=1/C14H29N3/c1-12(15-7-9-16(2)3)13-10-14-6-4-5-8-17(14)11-13/h12-15H,4-11H2,1-3H3/p+2/t12-,13+,14+/m1/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)=59.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.423 g/mol  logS: -0.61278  SlogP: -1.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500307  Sterimol/B1: 2.11539  Sterimol/B2: 2.9001  Sterimol/B3: 3.38279
  Sterimol/B4: 7.03149  Sterimol/L: 16.0724 
 
 Surface and Volume Properties
  Accessible surface: 536.728  Positive charged surface: 493.539  Negative charged surface: 43.1894  Volume: 282.125
  Hydrophobic surface: 477.126  Hydrophilic surface: 59.602
 
 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:


MMs02495088
NCID-ZINC05758935