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


NCID-ZINC04707439

 MMsINC code: MMs02395464
Type: Neutral
Formula: C21H33Cl2N3O3
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(N)CC(C)C)C(OCC)=O
InChI:   InChI=1/C21H33Cl2N3O3/c1-4-29-21(28)19(25-20(27)18(24)13-15(2)3)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27)/t18-,19+/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)=110.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.419 g/mol  logS: -5.03661  SlogP: 2.93437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843664  Sterimol/B1: 3.62907  Sterimol/B2: 3.67054  Sterimol/B3: 4.38537
  Sterimol/B4: 10.2804  Sterimol/L: 17.286 
 
 Surface and Volume Properties
  Accessible surface: 736.046  Positive charged surface: 448.081  Negative charged surface: 287.966  Volume: 431.75
  Hydrophobic surface: 427.122  Hydrophilic surface: 308.924
 
 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


MMs02395465
NCID-ZINC04707439