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


COMGENEX-ZINC06771312

 MMsINC code: MMs01204275
Type: Neutral
Formula: C23H31N3O3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)c1c(n(nc1CC)-c1ccccc1C)CC)CC
InChI:   InChI=1/C23H31N3O3/c1-5-18-21(19(6-2)26(24-18)20-13-9-8-11-16(20)4)22(27)25-14-10-12-17(15-25)23(28)29-7-3/h8-9,11,13,17H,5-7,10,12,14-15H2,1-4H3/t17-/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)=83.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.81396  SlogP: 3.72076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122935  Sterimol/B1: 2.30716  Sterimol/B2: 4.60804  Sterimol/B3: 5.08562
  Sterimol/B4: 8.25243  Sterimol/L: 19.4914 
 
 Surface and Volume Properties
  Accessible surface: 700.942  Positive charged surface: 479.255  Negative charged surface: 221.686  Volume: 405.75
  Hydrophobic surface: 575.456  Hydrophilic surface: 125.486
 
 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.