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


IBS-ZINC02267574

 MMsINC code: MMs01819260
Type: Neutral
Formula: C18H22ClN5O4
SMILES:   Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NC(CCO)CO
InChI:   InChI=1/C18H22ClN5O4/c1-22-14-15(21-17(22)20-13(10-26)7-8-25)23(2)18(28)24(16(14)27)9-11-3-5-12(19)6-4-11/h3-6,13,25-26H,7-10H2,1-2H3,(H,20,21)/t13-/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)=9.61243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.858 g/mol  logS: -3.38541  SlogP: 2.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122474  Sterimol/B1: 2.29016  Sterimol/B2: 2.95939  Sterimol/B3: 6.58433
  Sterimol/B4: 7.32979  Sterimol/L: 16.684 
 
 Surface and Volume Properties
  Accessible surface: 658.499  Positive charged surface: 457.974  Negative charged surface: 200.525  Volume: 364
  Hydrophobic surface: 479.222  Hydrophilic surface: 179.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.