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


ENAMINE-ZINC03407656

 MMsINC code: MMs01423783
Type: Tautomer
Formula: C20H22ClN3O3
SMILES:   Clc1ccc(NC(=O)CN(C(C(=O)Nc2cc(ccc2)C(=O)C)C)C)cc1
InChI:   InChI=1/C20H22ClN3O3/c1-13(20(27)23-18-6-4-5-15(11-18)14(2)25)24(3)12-19(26)22-17-9-7-16(21)8-10-17/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)/t13-/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)=146.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.867 g/mol  logS: -4.85506  SlogP: 3.4401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692641  Sterimol/B1: 2.24845  Sterimol/B2: 3.39921  Sterimol/B3: 4.42421
  Sterimol/B4: 9.53073  Sterimol/L: 18.2209 
 
 Surface and Volume Properties
  Accessible surface: 667.503  Positive charged surface: 376.694  Negative charged surface: 290.809  Volume: 361.875
  Hydrophobic surface: 539.642  Hydrophilic surface: 127.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01423782
ENAMINE-ZINC03407656