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


IBS-ZINC05245092

 MMsINC code: MMs01933707
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccc(cc1)CC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H29N3O2/c1-4-16-9-11-19(12-10-16)25-23(28)21(15(2)3)26-22(27)20-13-17-7-5-6-8-18(17)14-24-20/h5-12,15,20-21,24H,4,13-14H2,1-3H3,(H,25,28)(H,26,27)/t20-,21-/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)=121.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.19814  SlogP: 3.30914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369828  Sterimol/B1: 2.75952  Sterimol/B2: 4.55126  Sterimol/B3: 4.63886
  Sterimol/B4: 7.59549  Sterimol/L: 20.4007 
 
 Surface and Volume Properties
  Accessible surface: 687.11  Positive charged surface: 448.761  Negative charged surface: 238.349  Volume: 386
  Hydrophobic surface: 550.906  Hydrophilic surface: 136.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.