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


IBS-ZINC01823937

 MMsINC code: MMs01777481
Type: Neutral
Formula: C21H27N3O3
SMILES:   OC(=O)CC(NCc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H27N3O3/c1-3-24(4-2)18-12-10-17(11-13-18)23-21(27)19(14-20(25)26)22-15-16-8-6-5-7-9-16/h5-13,19,22H,3-4,14-15H2,1-2H3,(H,23,27)(H,25,26)/t19-/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)=99.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.5814  SlogP: 3.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698379  Sterimol/B1: 3.40956  Sterimol/B2: 3.87873  Sterimol/B3: 5.25567
  Sterimol/B4: 6.12828  Sterimol/L: 18.8936 
 
 Surface and Volume Properties
  Accessible surface: 679.125  Positive charged surface: 435.1  Negative charged surface: 244.025  Volume: 374.375
  Hydrophobic surface: 496.069  Hydrophilic surface: 183.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.