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


ENAMINE-ZINC06602439

 MMsINC code: MMs01683615
Type: Neutral
Formula: C25H25ClN3+
SMILES:   Clc1ccccc1-n1nc(-c2ccc(cc2)C)c(c1)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C25H24ClN3/c1-18-12-14-21(15-13-18)25-22(16-27-19(2)20-8-4-3-5-9-20)17-29(28-25)24-11-7-6-10-23(24)26/h3-15,17,19,27H,16H2,1-2H3/p+1/t19-/m1/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)=76.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.949 g/mol  logS: -6.9534  SlogP: 5.68762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113085  Sterimol/B1: 2.51686  Sterimol/B2: 3.62083  Sterimol/B3: 5.26846
  Sterimol/B4: 9.75577  Sterimol/L: 17.4349 
 
 Surface and Volume Properties
  Accessible surface: 675.319  Positive charged surface: 380.617  Negative charged surface: 294.702  Volume: 411.75
  Hydrophobic surface: 617.394  Hydrophilic surface: 57.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01683616
ENAMINE-ZINC06602439