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


ASINEX-ZINC04111514

 MMsINC code: MMs00304199
Type: Tautomer
Formula: C14H19N
SMILES:   NC(CC=C)(CC=C)c1ccc(cc1)C
InChI:   InChI=1/C14H19N/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13/h4-9H,1-2,10-11,15H2,3H3

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)=65.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.90692  SlogP: 3.61272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205601  Sterimol/B1: 2.85692  Sterimol/B2: 3.38194  Sterimol/B3: 3.99973
  Sterimol/B4: 6.20138  Sterimol/L: 13.2712 
 
 Surface and Volume Properties
  Accessible surface: 449.199  Positive charged surface: 279.87  Negative charged surface: 169.329  Volume: 233
  Hydrophobic surface: 333.588  Hydrophilic surface: 115.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00304198
ASINEX-ZINC04111514