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


COMGENEX-ZINC06835212

 MMsINC code: MMs01214074
Type: Neutral
Formula: C21H28N2O4
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)c2ccccc2)C2(OC1)CCCCC2
InChI:   InChI=1/C21H28N2O4/c24-19(22-14-17-10-7-13-26-17)18-15-27-21(11-5-2-6-12-21)23(18)20(25)16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,22,24)/t17-,18+/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)=261.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.11119  SlogP: 2.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869455  Sterimol/B1: 2.95396  Sterimol/B2: 3.44116  Sterimol/B3: 4.16744
  Sterimol/B4: 8.10039  Sterimol/L: 16.3636 
 
 Surface and Volume Properties
  Accessible surface: 589.354  Positive charged surface: 441.512  Negative charged surface: 147.843  Volume: 355.125
  Hydrophobic surface: 550.141  Hydrophilic surface: 39.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.