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


NCID-ZINC01639052

 MMsINC code: MMs02281376
Type: Tautomer
Formula: C21H33N
SMILES:   N1C2=C(CC(CC2)C)C2=C(CC(CC2)C)C12CCC(CC2)C
InChI:   InChI=1/C21H33N/c1-14-8-10-21(11-9-14)19-13-16(3)4-6-17(19)18-12-15(2)5-7-20(18)22-21/h14-16,22H,4-13H2,1-3H3/t14-,15-,16-,21-/m0/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)=62.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.502 g/mol  logS: -5.51532  SlogP: 5.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128037  Sterimol/B1: 2.55938  Sterimol/B2: 3.29552  Sterimol/B3: 4.51985
  Sterimol/B4: 8.7704  Sterimol/L: 13.8807 
 
 Surface and Volume Properties
  Accessible surface: 552.429  Positive charged surface: 426.581  Negative charged surface: 125.847  Volume: 335.25
  Hydrophobic surface: 483.616  Hydrophilic surface: 68.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02281375
NCID-ZINC01639052