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


NCID-ZINC01585348

 MMsINC code: MMs02241739
Type: Tautomer
Formula: C14H21N
SMILES:   N1(Cc2ccccc2)C(CCCC1C)C
InChI:   InChI=1/C14H21N/c1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/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)=50.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -2.6649  SlogP: 3.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178574  Sterimol/B1: 1.969  Sterimol/B2: 3.00566  Sterimol/B3: 4.15324
  Sterimol/B4: 6.71327  Sterimol/L: 12.1286 
 
 Surface and Volume Properties
  Accessible surface: 428.463  Positive charged surface: 293.702  Negative charged surface: 134.761  Volume: 230
  Hydrophobic surface: 389.302  Hydrophilic surface: 39.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02241738
NCID-ZINC01585348