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


COMGENEX-ZINC06723699

 MMsINC code: MMs01194440
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(CCN(C(=O)c1ccc(cc1)C)Cc1nccn1Cc1ccccc1C)C
InChI:   InChI=1/C23H27N3O2/c1-18-8-10-20(11-9-18)23(27)26(14-15-28-3)17-22-24-12-13-25(22)16-21-7-5-4-6-19(21)2/h4-13H,14-17H2,1-3H3

Download   format file 
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)=167.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.38135  SlogP: 4.36984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081102  Sterimol/B1: 2.9355  Sterimol/B2: 5.36601  Sterimol/B3: 5.44077
  Sterimol/B4: 6.63431  Sterimol/L: 17.7595 
 
 Surface and Volume Properties
  Accessible surface: 653.794  Positive charged surface: 439.577  Negative charged surface: 214.217  Volume: 384.25
  Hydrophobic surface: 592.276  Hydrophilic surface: 61.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.