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


NIH-ZINC00294449

 MMsINC code: MMs02521165
Type: Neutral
Formula: C17H21N3
SMILES:   N(=C\c1ccc(N(C)C)cc1)/c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H21N3/c1-19(2)16-9-5-14(6-10-16)13-18-15-7-11-17(12-8-15)20(3)4/h5-13H,1-4H3/b18-13+

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)=88.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -3.16444  SlogP: 3.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179462  Sterimol/B1: 2.55005  Sterimol/B2: 2.77566  Sterimol/B3: 3.42766
  Sterimol/B4: 4.80278  Sterimol/L: 18.3687 
 
 Surface and Volume Properties
  Accessible surface: 552.976  Positive charged surface: 430.788  Negative charged surface: 122.188  Volume: 292.625
  Hydrophobic surface: 537.41  Hydrophilic surface: 15.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02521166
NIH-ZINC00294449