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


NCID-ZINC05833637

 MMsINC code: MMs02504154
Type: Neutral
Formula: C24H24ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1)N
InChI:   InChI=1/C24H24ClN5O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-21-22(25)28-24(26)29-23(21)30/h3-10,13,18-20H,11-12H2,1-2H3,(H2,26,28,29)/t18-,19+,20-/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)=92.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.941 g/mol  logS: -7.74538  SlogP: 4.58834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118832  Sterimol/B1: 3.47549  Sterimol/B2: 5.49025  Sterimol/B3: 7.34672
  Sterimol/B4: 9.42038  Sterimol/L: 17.9061 
 
 Surface and Volume Properties
  Accessible surface: 789.389  Positive charged surface: 470.538  Negative charged surface: 318.851  Volume: 427.75
  Hydrophobic surface: 637.791  Hydrophilic surface: 151.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.