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


COMGENEX-ZINC06723633

 MMsINC code: MMs01194365
Type: Neutral
Formula: C23H33N3O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)CC(C)C
InChI:   InChI=1/C23H33N3O2/c1-17(2)12-23(27)26(15-21-6-5-11-28-21)16-22-24-9-10-25(22)14-20-13-18(3)7-8-19(20)4/h7-10,13,17,21H,5-6,11-12,14-16H2,1-4H3/t21-/m0/s1

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)=88.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -4.4054  SlogP: 4.63474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195483  Sterimol/B1: 2.26233  Sterimol/B2: 2.53844  Sterimol/B3: 8.54756
  Sterimol/B4: 8.91121  Sterimol/L: 16.104 
 
 Surface and Volume Properties
  Accessible surface: 680.902  Positive charged surface: 491.969  Negative charged surface: 188.933  Volume: 403.75
  Hydrophobic surface: 598.35  Hydrophilic surface: 82.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.