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


COMGENEX-ZINC06682784

 MMsINC code: MMs01180933
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(C(=O)N(CC1CCC=CC1)Cc1cccnc1)c1ccccc1)C
InChI:   InChI=1/C22H26N2O2/c1-26-21(20-12-6-3-7-13-20)22(25)24(16-18-9-4-2-5-10-18)17-19-11-8-14-23-15-19/h2-4,6-8,11-15,18,21H,5,9-10,16-17H2,1H3/t18-,21-/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)=103.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -3.08747  SlogP: 4.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206342  Sterimol/B1: 2.41769  Sterimol/B2: 4.25214  Sterimol/B3: 6.76222
  Sterimol/B4: 8.99453  Sterimol/L: 13.4977 
 
 Surface and Volume Properties
  Accessible surface: 601.678  Positive charged surface: 424.636  Negative charged surface: 177.042  Volume: 361.25
  Hydrophobic surface: 524.931  Hydrophilic surface: 76.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.