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


NCID-ZINC05049592

 MMsINC code: MMs02433328
Type: Neutral
Formula: C25H32Cl2N6O2
SMILES:   Clc1cc(ccc1Cl)-c1nc2nc(NC(OCC)=O)cc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C25H32Cl2N6O2/c1-5-33(6-2)12-8-9-16(4)29-20-14-22(32-25(34)35-7-3)31-24-23(20)28-15-21(30-24)17-10-11-18(26)19(27)13-17/h10-11,13-16H,5-9,12H2,1-4H3,(H2,29,30,31,32,34)/t16-/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)=113.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.477 g/mol  logS: -6.99622  SlogP: 6.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118448  Sterimol/B1: 3.8479  Sterimol/B2: 6.57908  Sterimol/B3: 7.11548
  Sterimol/B4: 10.9733  Sterimol/L: 18.5831 
 
 Surface and Volume Properties
  Accessible surface: 885.166  Positive charged surface: 562.392  Negative charged surface: 317.25  Volume: 487
  Hydrophobic surface: 667.821  Hydrophilic surface: 217.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02433329
NCID-ZINC05049592