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


PUBCHEM-ZINC05760486

 MMsINC code: MMs03373902
Type: Ionized
Formula: C14H20IN2O2+
SMILES:   Ic1c2c([nH]c1)cccc2OCC(O)C[NH2+]C(C)C
InChI:   InChI=1/C14H19IN2O2/c1-9(2)16-6-10(18)8-19-13-5-3-4-12-14(13)11(15)7-17-12/h3-5,7,9-10,16-18H,6,8H2,1-2H3/p+1/t10-/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)=44.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.23 g/mol  logS: -2.91111  SlogP: 1.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334629  Sterimol/B1: 2.3045  Sterimol/B2: 3.93426  Sterimol/B3: 4.3723
  Sterimol/B4: 6.6712  Sterimol/L: 16.5208 
 
 Surface and Volume Properties
  Accessible surface: 548.247  Positive charged surface: 330.051  Negative charged surface: 212.413  Volume: 291.125
  Hydrophobic surface: 418.027  Hydrophilic surface: 130.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03373901
PUBCHEM-ZINC05760486