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


ENAMINE-ZINC05525129

 MMsINC code: MMs01620279
Type: Neutral
Formula: C19H20ClN3O
SMILES:   Clc1ncccc1C(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C19H20ClN3O/c1-12-5-6-16-14(10-12)15-11-22(2)9-7-17(15)23(16)19(24)13-4-3-8-21-18(13)20/h3-6,8,10,15,17H,7,9,11H2,1-2H3/t15-,17-/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)=113.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.842 g/mol  logS: -3.81714  SlogP: 3.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170254  Sterimol/B1: 1.98351  Sterimol/B2: 4.01575  Sterimol/B3: 4.02903
  Sterimol/B4: 10.3098  Sterimol/L: 13.7412 
 
 Surface and Volume Properties
  Accessible surface: 551.885  Positive charged surface: 368.054  Negative charged surface: 183.831  Volume: 320.25
  Hydrophobic surface: 513.592  Hydrophilic surface: 38.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs01620280
ENAMINE-ZINC05525129