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


IBS-ZINC02210449

 MMsINC code: MMs01803880
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N2CC(CC(C2)C)C)C1
InChI:   InChI=1/C23H29N3O3/c1-14-7-15(2)13-26(12-14)23-24-11-18-19(25-23)8-17(9-20(18)27)16-5-6-21(28-3)22(10-16)29-4/h5-6,10-11,14-15,17H,7-9,12-13H2,1-4H3/t14-,15+,17-/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)=117.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.30289  SlogP: 3.88877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071634  Sterimol/B1: 2.0264  Sterimol/B2: 4.16391  Sterimol/B3: 4.80958
  Sterimol/B4: 8.74073  Sterimol/L: 19.5366 
 
 Surface and Volume Properties
  Accessible surface: 697.39  Positive charged surface: 553.884  Negative charged surface: 143.506  Volume: 390.125
  Hydrophobic surface: 573.294  Hydrophilic surface: 124.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.