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


PUBCHEM-ZINC05572736

 MMsINC code: MMs03310593
Type: Ionized
Formula: C17H24N+
SMILES:   [NH+](C(C)c1ccc(cc1)C1CCCC1)(CC#C)C
InChI:   InChI=1/C17H23N/c1-4-13-18(3)14(2)15-9-11-17(12-10-15)16-7-5-6-8-16/h1,9-12,14,16H,5-8,13H2,2-3H3/p+1/t14-/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)=37.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.386 g/mol  logS: -4.91056  SlogP: 2.64861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905571  Sterimol/B1: 2.24775  Sterimol/B2: 3.75612  Sterimol/B3: 3.89458
  Sterimol/B4: 8.04926  Sterimol/L: 14.477 
 
 Surface and Volume Properties
  Accessible surface: 525.778  Positive charged surface: 365.966  Negative charged surface: 159.812  Volume: 285.125
  Hydrophobic surface: 467.93  Hydrophilic surface: 57.848
 
 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:


MMs03310592
PUBCHEM-ZINC05572736