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


PUBCHEM-ZINC05138258

 MMsINC code: MMs03210251
Type: Neutral
Formula: C25H37N2O+
SMILES:   O(CC(C)C)CC([N+]1(CCCC1)C)CN(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H37N2O/c1-22(2)20-28-21-25(27(3)16-10-11-17-27)19-26(24-14-8-5-9-15-24)18-23-12-6-4-7-13-23/h4-9,12-15,22,25H,10-11,16-21H2,1-3H3/q+1/t25-/m0/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)=157.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.584 g/mol  logS: -4.27347  SlogP: 5.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155417  Sterimol/B1: 1.99423  Sterimol/B2: 5.71331  Sterimol/B3: 6.9035
  Sterimol/B4: 7.80064  Sterimol/L: 17.0465 
 
 Surface and Volume Properties
  Accessible surface: 684.492  Positive charged surface: 476.539  Negative charged surface: 207.952  Volume: 419
  Hydrophobic surface: 612.537  Hydrophilic surface: 71.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.