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


NCID-ZINC01753801

 MMsINC code: MMs02363540
Type: Neutral
Formula: C14H20ClN3O3
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)C)c(OC)cc1OC
InChI:   InChI=1/C14H20ClN3O3/c1-17-4-6-18(7-5-17)14(19)16-11-8-10(15)12(20-2)9-13(11)21-3/h8-9H,4-7H2,1-3H3,(H,16,19)

Download   format file 
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)=86.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.785 g/mol  logS: -2.20398  SlogP: 2.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378568  Sterimol/B1: 2.49858  Sterimol/B2: 4.42657  Sterimol/B3: 4.84263
  Sterimol/B4: 6.30036  Sterimol/L: 16.9962 
 
 Surface and Volume Properties
  Accessible surface: 557.122  Positive charged surface: 441.385  Negative charged surface: 115.737  Volume: 288.75
  Hydrophobic surface: 513.991  Hydrophilic surface: 43.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02363541
NCID-ZINC01753801