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


NCID-ZINC01581081

 MMsINC code: MMs02238527
Type: Neutral
Formula: C18H22N3+
SMILES:   [NH+]1(CC(C)=C(CC1C#N)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H21N3/c1-13-9-16(10-19)21(12-14(13)2)8-7-15-11-20-18-6-4-3-5-17(15)18/h3-6,11,16,20H,7-9,12H2,1-2H3/p+1/t16-/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)=44.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -2.84461  SlogP: 2.22755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082957  Sterimol/B1: 3.48914  Sterimol/B2: 4.22929  Sterimol/B3: 4.67894
  Sterimol/B4: 5.44118  Sterimol/L: 15.8596 
 
 Surface and Volume Properties
  Accessible surface: 553.02  Positive charged surface: 351.457  Negative charged surface: 196.672  Volume: 300.375
  Hydrophobic surface: 426.089  Hydrophilic surface: 126.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs02238528
NCID-ZINC01581081