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


PUBCHEM-ZINC02008185

 MMsINC code: MMs02847539
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH+]1(CCCCC1)CCCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24/h2,4-7,11-14H,3,8-10,15-19H2,1H3/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)=80.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -4.16981  SlogP: 3.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106502  Sterimol/B1: 2.05457  Sterimol/B2: 5.45528  Sterimol/B3: 6.49629
  Sterimol/B4: 7.13147  Sterimol/L: 15.8561 
 
 Surface and Volume Properties
  Accessible surface: 641.782  Positive charged surface: 471.384  Negative charged surface: 170.397  Volume: 374.875
  Hydrophobic surface: 603.679  Hydrophilic surface: 38.103
 
 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:


MMs02847538
PUBCHEM-ZINC02008185