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


ENAMINE-ZINC06881738

 MMsINC code: MMs01710168
Type: Ionized
Formula: C19H33N2O3+
SMILES:   O(CC(O)CNCC[NH+](C(C)C)C(C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H32N2O3/c1-14(2)21(15(3)4)10-9-20-12-18(23)13-24-19-8-6-7-17(11-19)16(5)22/h6-8,11,14-15,18,20,23H,9-10,12-13H2,1-5H3/p+1/t18-/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)=88.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.484 g/mol  logS: -2.49427  SlogP: 0.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444609  Sterimol/B1: 3.89008  Sterimol/B2: 3.98395  Sterimol/B3: 4.75563
  Sterimol/B4: 5.43006  Sterimol/L: 21.515 
 
 Surface and Volume Properties
  Accessible surface: 679.874  Positive charged surface: 474.739  Negative charged surface: 205.134  Volume: 367.375
  Hydrophobic surface: 505.635  Hydrophilic surface: 174.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01710166
ENAMINE-ZINC06881738