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


COMGENEX-ZINC06775033

 MMsINC code: MMs01207156
Type: Tautomer
Formula: C19H25N3O3
SMILES:   O(C)c1cc(ccc1)C1N(CCn2c1ccc2)CC(=O)NCCOC
InChI:   InChI=1/C19H25N3O3/c1-24-12-8-20-18(23)14-22-11-10-21-9-4-7-17(21)19(22)15-5-3-6-16(13-15)25-2/h3-7,9,13,19H,8,10-12,14H2,1-2H3,(H,20,23)/t19-/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)=90.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -2.02881  SlogP: 2.0262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844736  Sterimol/B1: 2.52319  Sterimol/B2: 5.49057  Sterimol/B3: 5.84391
  Sterimol/B4: 7.52842  Sterimol/L: 16.3603 
 
 Surface and Volume Properties
  Accessible surface: 633.646  Positive charged surface: 497.04  Negative charged surface: 136.606  Volume: 341
  Hydrophobic surface: 558.376  Hydrophilic surface: 75.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01207155
COMGENEX-ZINC06775033