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


IBS-ZINC02111443

 MMsINC code: MMs01787637
Type: Tautomer
Formula: C17H24N2
SMILES:   n1(c2c(cccc2)c(C2C(C)(C)C2CCN)c1C)C
InChI:   InChI=1/C17H24N2/c1-11-15(16-13(9-10-18)17(16,2)3)12-7-5-6-8-14(12)19(11)4/h5-8,13,16H,9-10,18H2,1-4H3/t13-,16-/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)=100.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.393 g/mol  logS: -3.45573  SlogP: 3.93432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248036  Sterimol/B1: 2.42729  Sterimol/B2: 2.47771  Sterimol/B3: 5.6736
  Sterimol/B4: 7.38028  Sterimol/L: 11.8186 
 
 Surface and Volume Properties
  Accessible surface: 502.445  Positive charged surface: 362.433  Negative charged surface: 137.213  Volume: 282.5
  Hydrophobic surface: 430.648  Hydrophilic surface: 71.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01787636
IBS-ZINC02111443