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


ENAMINE-ZINC03158195

 MMsINC code: MMs01291597
Type: Neutral
Formula: C22H26Cl2N4O3
SMILES:   Clc1cc(N2C(N(O)C(=O)Nc3cc(Cl)ccc3)C(N(CCCC)C2=O)(C)C)ccc1
InChI:   InChI=1/C22H26Cl2N4O3/c1-4-5-12-26-21(30)27(18-11-7-9-16(24)14-18)19(22(26,2)3)28(31)20(29)25-17-10-6-8-15(23)13-17/h6-11,13-14,19,31H,4-5,12H2,1-3H3,(H,25,29)/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)=110.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.381 g/mol  logS: -6.05402  SlogP: 6.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986746  Sterimol/B1: 3.57701  Sterimol/B2: 4.06389  Sterimol/B3: 5.86771
  Sterimol/B4: 7.48948  Sterimol/L: 19.0853 
 
 Surface and Volume Properties
  Accessible surface: 728.006  Positive charged surface: 382.956  Negative charged surface: 345.05  Volume: 421.5
  Hydrophobic surface: 601.593  Hydrophilic surface: 126.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.