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


IFLAB-ZINC03007637

 MMsINC code: MMs02004487
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1cc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCCC2)cccc3)ccc1
InChI:   InChI=1/C23H23N3O4/c1-30-17-8-6-7-16(13-17)24-23(29)22(28)19-14-26(20-10-3-2-9-18(19)20)15-21(27)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,29)

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)=113.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.53947  SlogP: 3.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350757  Sterimol/B1: 2.45635  Sterimol/B2: 2.91812  Sterimol/B3: 3.80726
  Sterimol/B4: 11.3113  Sterimol/L: 17.6464 
 
 Surface and Volume Properties
  Accessible surface: 700.036  Positive charged surface: 468.45  Negative charged surface: 226.156  Volume: 385.25
  Hydrophobic surface: 584.577  Hydrophilic surface: 115.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.