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


PUBCHEM-ZINC03738057

 MMsINC code: MMs03065084
Type: Ionized
Formula: C24H23N2O2+
SMILES:   O(c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H22N2O2/c1-27-19-11-12-22-21(15-19)20-13-14-25-23(24(20)26-22)16-7-9-18(10-8-16)28-17-5-3-2-4-6-17/h2-12,15,23,25-26H,13-14H2,1H3/p+1/t23-/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)=76.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.46 g/mol  logS: -5.32867  SlogP: 4.27317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418537  Sterimol/B1: 2.20187  Sterimol/B2: 3.78429  Sterimol/B3: 3.84735
  Sterimol/B4: 8.98078  Sterimol/L: 20.1395 
 
 Surface and Volume Properties
  Accessible surface: 666.089  Positive charged surface: 457.405  Negative charged surface: 203.367  Volume: 374
  Hydrophobic surface: 602.514  Hydrophilic surface: 63.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03065083
PUBCHEM-ZINC03738057