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


ASINEX-ZINC00299587

 MMsINC code: MMs00113196
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NC(C)(C)C
InChI:   InChI=1/C19H30N2O3/c1-19(2,3)20-18(22)14-8-10-21(11-9-14)13-15-6-7-16(23-4)12-17(15)24-5/h6-7,12,14H,8-11,13H2,1-5H3,(H,20,22)/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)=47.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.79576  SlogP: 1.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121005  Sterimol/B1: 4.28155  Sterimol/B2: 4.55456  Sterimol/B3: 4.88699
  Sterimol/B4: 5.14662  Sterimol/L: 18.2619 
 
 Surface and Volume Properties
  Accessible surface: 635.169  Positive charged surface: 516.898  Negative charged surface: 118.271  Volume: 355.25
  Hydrophobic surface: 536.934  Hydrophilic surface: 98.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00113195
ASINEX-ZINC00299587