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


PUBCHEM-ZINC06910074

 MMsINC code: MMs03900128
Type: Neutral
Formula: C20H26ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C20H26ClN3O4/c1-10(2)16(19(26)23-17(11(3)4)20(27)28)22-18(25)15-9-12-8-13(21)6-7-14(12)24(15)5/h6-11,16-17H,1-5H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+/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)=70.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.898 g/mol  logS: -4.23204  SlogP: 3.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793413  Sterimol/B1: 2.22349  Sterimol/B2: 4.01488  Sterimol/B3: 6.70866
  Sterimol/B4: 7.36404  Sterimol/L: 17.8195 
 
 Surface and Volume Properties
  Accessible surface: 665.566  Positive charged surface: 383.282  Negative charged surface: 277.172  Volume: 379.25
  Hydrophobic surface: 464.452  Hydrophilic surface: 201.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03900129
PUBCHEM-ZINC06910074