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


ACROSORGANICS-ZINC04167527

 MMsINC code: MMs00016654
Type: Tautomer
Formula: C15H23N
SMILES:   N(C(C)c1ccccc1)CC1CCCCC1
InChI:   InChI=1/C15H23N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3/t13-/m1/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)=28.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -3.62696  SlogP: 4.013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882478  Sterimol/B1: 2.17981  Sterimol/B2: 2.50228  Sterimol/B3: 4.20805
  Sterimol/B4: 6.62234  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 486.31  Positive charged surface: 345.253  Negative charged surface: 141.058  Volume: 249.75
  Hydrophobic surface: 459.46  Hydrophilic surface: 26.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00016653
ACROSORGANICS-ZINC04167527