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


COMGENEX-ZINC00736848

 MMsINC code: MMs01125851
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCC)ccc1N1CCCCC1
InChI:   InChI=1/C21H31N3O3/c1-2-7-20(25)23-16-9-10-19(24-11-4-3-5-12-24)18(14-16)21(26)22-15-17-8-6-13-27-17/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,22,26)(H,23,25)/t17-/m0/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)=125.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.83403  SlogP: 3.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600947  Sterimol/B1: 2.59338  Sterimol/B2: 3.69809  Sterimol/B3: 3.75895
  Sterimol/B4: 11.0446  Sterimol/L: 17.2342 
 
 Surface and Volume Properties
  Accessible surface: 692.444  Positive charged surface: 546.729  Negative charged surface: 145.715  Volume: 377.875
  Hydrophobic surface: 587.118  Hydrophilic surface: 105.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.