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


CHEMDIV-ZINC04729480

 MMsINC code: MMs00944672
Type: Neutral
Formula: C25H25ClN2O2
SMILES:   Clc1cc(C2NC(N=C(C2)c2ccc(cc2)CC)c2ccccc2OC)c(O)cc1
InChI:   InChI=1/C25H25ClN2O2/c1-3-16-8-10-17(11-9-16)21-15-22(20-14-18(26)12-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/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)=98.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.94 g/mol  logS: -6.41065  SlogP: 6.03007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104415  Sterimol/B1: 4.05931  Sterimol/B2: 4.0991  Sterimol/B3: 4.52608
  Sterimol/B4: 8.60695  Sterimol/L: 16.5515 
 
 Surface and Volume Properties
  Accessible surface: 694.218  Positive charged surface: 410.238  Negative charged surface: 283.98  Volume: 408.625
  Hydrophobic surface: 610.577  Hydrophilic surface: 83.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.