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


NCID-ZINC01693773

 MMsINC code: MMs02325208
Type: Tautomer
Formula: C14H23N
SMILES:   N(CC1(C)C(=C)C(=CC(C)=C1C)C)(C)C
InChI:   InChI=1/C14H23N/c1-10-8-11(2)13(4)14(5,12(10)3)9-15(6)7/h8H,3,9H2,1-2,4-7H3/t14-/m1/s1

Download   format file 
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)=88.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -2.41763  SlogP: 3.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285408  Sterimol/B1: 2.05913  Sterimol/B2: 3.51629  Sterimol/B3: 4.14254
  Sterimol/B4: 7.68118  Sterimol/L: 11.3326 
 
 Surface and Volume Properties
  Accessible surface: 428.794  Positive charged surface: 315.768  Negative charged surface: 113.026  Volume: 241
  Hydrophobic surface: 394.665  Hydrophilic surface: 34.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02325207
NCID-ZINC01693773