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


CHEMBRIDGE-ZINC01148725

 MMsINC code: MMs00671959
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H22N2O3/c26-22(24-15-17-9-6-14-28-17)20-11-3-4-13-21(20)25-23(27)19-12-5-8-16-7-1-2-10-18(16)19/h1-5,7-8,10-13,17H,6,9,14-15H2,(H,24,26)(H,25,27)/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)=116.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.0739  SlogP: 4.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470563  Sterimol/B1: 2.83668  Sterimol/B2: 4.39738  Sterimol/B3: 4.60762
  Sterimol/B4: 7.52682  Sterimol/L: 18.7232 
 
 Surface and Volume Properties
  Accessible surface: 655.088  Positive charged surface: 407.387  Negative charged surface: 237.343  Volume: 362
  Hydrophobic surface: 594.435  Hydrophilic surface: 60.653
 
 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.