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


COMGENEX-ZINC06775029

 MMsINC code: MMs01207149
Type: Tautomer
Formula: C20H25N3O3
SMILES:   O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)CC(=O)NC(C)C
InChI:   InChI=1/C20H25N3O3/c1-14(2)21-19(24)13-23-9-8-22-7-3-4-16(22)20(23)15-5-6-17-18(12-15)26-11-10-25-17/h3-7,12,14,20H,8-11,13H2,1-2H3,(H,21,24)/t20-/m1/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)=90.6066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.73981  SlogP: 2.5508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079023  Sterimol/B1: 3.19668  Sterimol/B2: 4.41603  Sterimol/B3: 5.04346
  Sterimol/B4: 7.89697  Sterimol/L: 15.6251 
 
 Surface and Volume Properties
  Accessible surface: 628.926  Positive charged surface: 461.266  Negative charged surface: 167.66  Volume: 347
  Hydrophobic surface: 510.369  Hydrophilic surface: 118.557
 
 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:


MMs01207148
COMGENEX-ZINC06775029