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


PUBCHEM-ZINC02019740

 MMsINC code: MMs02855363
Type: Ionized
Formula: C18H30NO+
SMILES:   O(CC[NH+](C)C)C1(CCCCC1C)c1ccccc1C
InChI:   InChI=1/C18H29NO/c1-15-9-5-6-11-17(15)18(20-14-13-19(3)4)12-8-7-10-16(18)2/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3/p+1/t16-,18+/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)=68.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -3.52141  SlogP: 2.87302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283758  Sterimol/B1: 2.31076  Sterimol/B2: 4.17693  Sterimol/B3: 4.44249
  Sterimol/B4: 7.95227  Sterimol/L: 13.0446 
 
 Surface and Volume Properties
  Accessible surface: 512.39  Positive charged surface: 406.257  Negative charged surface: 106.133  Volume: 320.5
  Hydrophobic surface: 454.097  Hydrophilic surface: 58.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02855362
PUBCHEM-ZINC02019740