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


CHEMBRIDGE-ZINC02734857

 MMsINC code: MMs00714241
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-20-16-7-4-14(5-8-16)10-11-19-13-15-6-9-17(21-2)12-18(15)22-3/h4-9,12,19H,10-11,13H2,1-3H3/p+1

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)=62.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.0815  SlogP: 2.28487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252622  Sterimol/B1: 3.16462  Sterimol/B2: 3.30387  Sterimol/B3: 3.46022
  Sterimol/B4: 6.00534  Sterimol/L: 20.9166 
 
 Surface and Volume Properties
  Accessible surface: 617.408  Positive charged surface: 486.498  Negative charged surface: 130.911  Volume: 317.5
  Hydrophobic surface: 575.419  Hydrophilic surface: 41.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00714240
CHEMBRIDGE-ZINC02734857