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


NCID-ZINC05833771

 MMsINC code: MMs02504189
Type: Neutral
Formula: C24H23ClN4O3
SMILES:   Clc1ncnc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C24H23ClN4O3/c1-15-3-7-17(8-4-15)30-12-20-19(31-18-9-5-16(2)6-10-18)11-21(32-20)29-14-28-22-23(25)26-13-27-24(22)29/h3-10,13-14,19-21H,11-12H2,1-2H3/t19-,20+,21+/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)=120.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.926 g/mol  logS: -7.42276  SlogP: 5.00614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821213  Sterimol/B1: 3.53914  Sterimol/B2: 4.80815  Sterimol/B3: 8.21434
  Sterimol/B4: 8.68848  Sterimol/L: 17.6375 
 
 Surface and Volume Properties
  Accessible surface: 764.193  Positive charged surface: 454.477  Negative charged surface: 309.716  Volume: 415.625
  Hydrophobic surface: 655.021  Hydrophilic surface: 109.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.