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


NCID-ZINC01630264

 MMsINC code: MMs02275530
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2c(c3CCN4CC(\C=C/c13)(C=CC4)CC)cccc2
InChI:   InChI=1/C19H22N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-8,10-11,20H,2,9,12-14H2,1H3/b11-8+/t19-/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)=151.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -3.51697  SlogP: 4.00537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128477  Sterimol/B1: 2.19087  Sterimol/B2: 3.93767  Sterimol/B3: 4.00337
  Sterimol/B4: 7.18937  Sterimol/L: 13.6465 
 
 Surface and Volume Properties
  Accessible surface: 493.504  Positive charged surface: 339.697  Negative charged surface: 149.302  Volume: 291.875
  Hydrophobic surface: 415.621  Hydrophilic surface: 77.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02275529
NCID-ZINC01630264