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


NIH-ZINC00241163

 MMsINC code: MMs02520711
Type: Ionized
Formula: C17H22N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1cc(ccc1)C
InChI:   InChI=1/C17H21N3/c1-15-5-4-6-16(13-15)14-19-9-11-20(12-10-19)17-7-2-3-8-18-17/h2-8,13H,9-12,14H2,1H3/p+1

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)=76.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.384 g/mol  logS: -2.62957  SlogP: 1.56152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716209  Sterimol/B1: 2.18402  Sterimol/B2: 2.65496  Sterimol/B3: 4.40176
  Sterimol/B4: 6.50757  Sterimol/L: 16.3576 
 
 Surface and Volume Properties
  Accessible surface: 541.477  Positive charged surface: 401.515  Negative charged surface: 139.963  Volume: 289.25
  Hydrophobic surface: 496.796  Hydrophilic surface: 44.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02520709
NIH-ZINC00241163