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


CHEMBRIDGE-ZINC04745608

 MMsINC code: MMs00782596
Type: Neutral
Formula: C20H34N2+2
SMILES:   [NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2/c1-17-7-6-10-20(15-17)22-13-11-19(12-14-22)21(2)16-18-8-4-3-5-9-18/h3-5,8-9,17,19-20H,6-7,10-16H2,1-2H3/p+2/t17-,20-/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)=56.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -3.64418  SlogP: 1.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629038  Sterimol/B1: 2.35665  Sterimol/B2: 3.02592  Sterimol/B3: 4.56956
  Sterimol/B4: 4.83775  Sterimol/L: 18.9158 
 
 Surface and Volume Properties
  Accessible surface: 598.061  Positive charged surface: 470.46  Negative charged surface: 127.601  Volume: 348.125
  Hydrophobic surface: 539.888  Hydrophilic surface: 58.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules


MMs00782597
CHEMBRIDGE-ZINC04745608