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


ENAMINE-ZINC06582607

 MMsINC code: MMs01677208
Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1ccc(cc1)C(NC(=O)CN1CCN(CC1)C\C=C\c1ccccc1)C
InChI:   InChI=1/C23H28ClN3O/c1-19(21-9-11-22(24)12-10-21)25-23(28)18-27-16-14-26(15-17-27)13-5-8-20-6-3-2-4-7-20/h2-12,19H,13-18H2,1H3,(H,25,28)/b8-5+/t19-/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)=110.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.95 g/mol  logS: -4.81085  SlogP: 3.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463604  Sterimol/B1: 2.55279  Sterimol/B2: 3.76058  Sterimol/B3: 4.09488
  Sterimol/B4: 7.91047  Sterimol/L: 22.4415 
 
 Surface and Volume Properties
  Accessible surface: 731.204  Positive charged surface: 452.797  Negative charged surface: 278.407  Volume: 402.625
  Hydrophobic surface: 661.623  Hydrophilic surface: 69.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01677209
ENAMINE-ZINC06582607