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


PUBCHEM-ZINC03598444

 MMsINC code: MMs03018471
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CCc1ccccc1)CC(O)C[NH+]1C(CCC1(C)C)(C)C
InChI:   InChI=1/C19H31NO2/c1-18(2)11-12-19(3,4)20(18)14-17(21)15-22-13-10-16-8-6-5-7-9-16/h5-9,17,21H,10-15H2,1-4H3/p+1/t17-/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)=77.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.09473  SlogP: 1.84247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636412  Sterimol/B1: 2.29128  Sterimol/B2: 2.40539  Sterimol/B3: 4.92385
  Sterimol/B4: 6.84972  Sterimol/L: 18.112 
 
 Surface and Volume Properties
  Accessible surface: 600.988  Positive charged surface: 437.737  Negative charged surface: 163.251  Volume: 343.125
  Hydrophobic surface: 517.124  Hydrophilic surface: 83.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03018470
PUBCHEM-ZINC03598444