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


CHEMDIV-ZINC00170519

 MMsINC code: MMs00835310
Type: Ionized
Formula: C19H22NO3+
SMILES:   Oc1ccccc1C1[NH2+]C(C(C)C(=O)C1C)c1ccccc1O
InChI:   InChI=1/C19H21NO3/c1-11-17(13-7-3-5-9-15(13)21)20-18(12(2)19(11)23)14-8-4-6-10-16(14)22/h3-12,17-18,20-22H,1-2H3/p+1/t11-,12+,17-,18-/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)=33.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -2.79256  SlogP: 2.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250694  Sterimol/B1: 2.35858  Sterimol/B2: 3.03304  Sterimol/B3: 4.87745
  Sterimol/B4: 8.53366  Sterimol/L: 13.2336 
 
 Surface and Volume Properties
  Accessible surface: 538.702  Positive charged surface: 326.211  Negative charged surface: 212.491  Volume: 311
  Hydrophobic surface: 398.631  Hydrophilic surface: 140.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00835309
CHEMDIV-ZINC00170519