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


PUBCHEM-ZINC02008174

 MMsINC code: MMs02847527
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH+]1(CCCCC1)CCN1CC(c2c1cccc2)(CC)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-2-23(20-11-5-3-6-12-20)19-25(22-14-8-7-13-21(22)23)18-17-24-15-9-4-10-16-24/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3/p+1/t23-/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)=94.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -4.48326  SlogP: 3.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12175  Sterimol/B1: 2.55557  Sterimol/B2: 5.17949  Sterimol/B3: 5.48276
  Sterimol/B4: 7.25914  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 633.158  Positive charged surface: 466.06  Negative charged surface: 167.098  Volume: 373.25
  Hydrophobic surface: 585.612  Hydrophilic surface: 47.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02847526
PUBCHEM-ZINC02008174