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


PUBCHEM-ZINC04980585

 MMsINC code: MMs03187594
Type: Ionized
Formula: C18H29N2+
SMILES:   [NH+]1(CC(CC(C1)C)C)C\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H28N2/c1-15-12-16(2)14-20(13-15)11-5-6-17-7-9-18(10-8-17)19(3)4/h5-10,15-16H,11-14H2,1-4H3/p+1/b6-5+/t15-,16-/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)=44.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -2.82286  SlogP: 2.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764558  Sterimol/B1: 2.30254  Sterimol/B2: 2.46427  Sterimol/B3: 5.8672
  Sterimol/B4: 6.52425  Sterimol/L: 17.2745 
 
 Surface and Volume Properties
  Accessible surface: 582.402  Positive charged surface: 470.881  Negative charged surface: 111.522  Volume: 317.375
  Hydrophobic surface: 521.816  Hydrophilic surface: 60.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03187593
PUBCHEM-ZINC04980585