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


NCID-ZINC04773951

 MMsINC code: MMs02403599
Type: Neutral
Formula: C26H32Cl2N4O6
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccc([N+](=O)[O-])
cc1)C(OCC)=O
InChI:   InChI=1/C26H32Cl2N4O6/c1-3-38-26(35)24(17-20-4-8-21(9-5-20)31(14-12-27)15-13-28)30-25(34)23(29-18(2)33)16-19-6-10-22(11-7-19)32(36)37/h4-11,23-24H,3,12-17H2,1-2H3,(H,29,33)(H,30,34)/t23-,24-/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)=158.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.47 g/mol  logS: -6.58536  SlogP: 3.21654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153206  Sterimol/B1: 2.4116  Sterimol/B2: 4.26111  Sterimol/B3: 6.53521
  Sterimol/B4: 15.3659  Sterimol/L: 20.0582 
 
 Surface and Volume Properties
  Accessible surface: 894.339  Positive charged surface: 465.842  Negative charged surface: 428.497  Volume: 511.875
  Hydrophobic surface: 555.874  Hydrophilic surface: 338.465
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.