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


CHEMBRIDGE-ZINC02498305

 MMsINC code: MMs00711731
Type: Tautomer
Formula: C15H34N2+2
SMILES:   [NH+](CC(CCC=C(C)C)C)(CC[NH+](C)C)CC
InChI:   InChI=1/C15H32N2/c1-7-17(12-11-16(5)6)13-15(4)10-8-9-14(2)3/h9,15H,7-8,10-13H2,1-6H3/p+2/t15-/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)=64.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.451 g/mol  logS: -2.24936  SlogP: 0.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873686  Sterimol/B1: 2.20692  Sterimol/B2: 3.2087  Sterimol/B3: 4.32809
  Sterimol/B4: 8.56547  Sterimol/L: 16.1564 
 
 Surface and Volume Properties
  Accessible surface: 583.598  Positive charged surface: 485.944  Negative charged surface: 97.6539  Volume: 305.375
  Hydrophobic surface: 465.417  Hydrophilic surface: 118.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00711730
CHEMBRIDGE-ZINC02498305