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


CHEMBRIDGE-ZINC02823045

 MMsINC code: MMs00719653
Type: Ionized
Formula: C19H30NO2+
SMILES:   O1C(C[NH+](CC1C)CCCOc1ccc(cc1CC=C)C)C
InChI:   InChI=1/C19H29NO2/c1-5-7-18-12-15(2)8-9-19(18)21-11-6-10-20-13-16(3)22-17(4)14-20/h5,8-9,12,16-17H,1,6-7,10-11,13-14H2,2-4H3/p+1/t16-,17-/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)=77.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -4.08851  SlogP: 2.18449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597008  Sterimol/B1: 3.25739  Sterimol/B2: 3.66697  Sterimol/B3: 4.11059
  Sterimol/B4: 7.04696  Sterimol/L: 18.0964 
 
 Surface and Volume Properties
  Accessible surface: 629.473  Positive charged surface: 462.548  Negative charged surface: 166.924  Volume: 340.75
  Hydrophobic surface: 513.295  Hydrophilic surface: 116.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00719652
CHEMBRIDGE-ZINC02823045