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


ASINEX-ZINC00217439

 MMsINC code: MMs00093699
Type: Tautomer
Formula: C17H21N3
SMILES:   n1ccccc1CN1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C17H21N3/c1-15-5-7-17(8-6-15)20-12-10-19(11-13-20)14-16-4-2-3-9-18-16/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)=140.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.49562  SlogP: 2.97862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701336  Sterimol/B1: 3.25532  Sterimol/B2: 3.44038  Sterimol/B3: 4.25786
  Sterimol/B4: 5.22978  Sterimol/L: 16.4257 
 
 Surface and Volume Properties
  Accessible surface: 537.814  Positive charged surface: 381.747  Negative charged surface: 156.067  Volume: 281.75
  Hydrophobic surface: 510.93  Hydrophilic surface: 26.884
 
 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:


MMs00093698
ASINEX-ZINC00217439