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


ENAMINE-ZINC03593604

 MMsINC code: MMs01519469
Type: Neutral
Formula: C17H21ClN4O4
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)NC(=O)NCC(C)C)C1=O)C
InChI:   InChI=1/C17H21ClN4O4/c1-10(2)8-19-15(25)20-13(23)9-22-14(24)17(3,21-16(22)26)11-6-4-5-7-12(11)18/h4-7,10H,8-9H2,1-3H3,(H,21,26)(H2,19,20,23,25)/t17-/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)=46.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.832 g/mol  logS: -3.99574  SlogP: 1.9003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572509  Sterimol/B1: 4.17825  Sterimol/B2: 4.20784  Sterimol/B3: 4.47894
  Sterimol/B4: 6.0843  Sterimol/L: 17.271 
 
 Surface and Volume Properties
  Accessible surface: 625.244  Positive charged surface: 377.878  Negative charged surface: 247.366  Volume: 338.5
  Hydrophobic surface: 398.06  Hydrophilic surface: 227.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.