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


CHEMDIV-ZINC00236597

 MMsINC code: MMs00844965
Type: Tautomer
Formula: C17H21N3
SMILES:   n1ccccc1N1CCN(CC1)Cc1ccccc1C
InChI:   InChI=1/C17H21N3/c1-15-6-2-3-7-16(15)14-19-10-12-20(13-11-19)17-8-4-5-9-18-17/h2-9H,10-14H2,1H3

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)=115.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.65396  SlogP: 2.97862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11117  Sterimol/B1: 2.2147  Sterimol/B2: 2.91912  Sterimol/B3: 4.88718
  Sterimol/B4: 6.4003  Sterimol/L: 15.4045 
 
 Surface and Volume Properties
  Accessible surface: 516.059  Positive charged surface: 370.548  Negative charged surface: 145.511  Volume: 284.125
  Hydrophobic surface: 488.672  Hydrophilic surface: 27.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00844964
CHEMDIV-ZINC00236597