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


PUBCHEM-ZINC06708528

 MMsINC code: MMs03844687
Type: Neutral
Formula: C19H29Cl2N3O3
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C19H29Cl2N3O3/c1-13(2)17(19(26)27-3)23-18(25)16(22)12-14-4-6-15(7-5-14)24(10-8-20)11-9-21/h4-7,13,16-17H,8-12,22H2,1-3H3,(H,23,25)/t16-,17+/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)=120.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.365 g/mol  logS: -3.88073  SlogP: 2.15417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539551  Sterimol/B1: 2.35475  Sterimol/B2: 4.34487  Sterimol/B3: 6.19751
  Sterimol/B4: 6.67827  Sterimol/L: 19.8438 
 
 Surface and Volume Properties
  Accessible surface: 701.544  Positive charged surface: 417.768  Negative charged surface: 283.775  Volume: 395.5
  Hydrophobic surface: 407.305  Hydrophilic surface: 294.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03844688
PUBCHEM-ZINC06708528