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


COMGENEX-ZINC06869171

 MMsINC code: MMs01217574
Type: Tautomer
Formula: C25H33FN2O3
SMILES:   Fc1ccc(cc1)CN1CCc2c(cc(OC)c(OC)c2)C1C(NC(=O)CC(C)C)C
InChI:   InChI=1/C25H33FN2O3/c1-16(2)12-24(29)27-17(3)25-21-14-23(31-5)22(30-4)13-19(21)10-11-28(25)15-18-6-8-20(26)9-7-18/h6-9,13-14,16-17,25H,10-12,15H2,1-5H3,(H,27,29)/t17-,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)=161.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.548 g/mol  logS: -5.34319  SlogP: 4.85497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251117  Sterimol/B1: 2.37208  Sterimol/B2: 2.4688  Sterimol/B3: 7.11484
  Sterimol/B4: 11.5732  Sterimol/L: 15.0469 
 
 Surface and Volume Properties
  Accessible surface: 711.394  Positive charged surface: 504.498  Negative charged surface: 206.895  Volume: 424.625
  Hydrophobic surface: 619.968  Hydrophilic surface: 91.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01217573
COMGENEX-ZINC06869171