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


NCID-ZINC05082441

 MMsINC code: MMs02438067
Type: Tautomer
Formula: C19H24N2
SMILES:   [nH]1c2C3N(CC4C(C3)CCCC4)CCc2c2c1cccc2
InChI:   InChI=1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18+/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)=53.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.28256  SlogP: 4.37267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493145  Sterimol/B1: 2.81423  Sterimol/B2: 3.61436  Sterimol/B3: 4.31494
  Sterimol/B4: 5.05081  Sterimol/L: 15.9228 
 
 Surface and Volume Properties
  Accessible surface: 518.611  Positive charged surface: 387.841  Negative charged surface: 124.927  Volume: 292.625
  Hydrophobic surface: 498.302  Hydrophilic surface: 20.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02438066
NCID-ZINC05082441