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


IBS-ZINC02236586

 MMsINC code: MMs01811927
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C)c1ccc(N2CCN(CC2C)CC(=O)c2c3cc(OC)ccc3[nH]c2C)cc1
InChI:   InChI=1/C24H29N3O3/c1-16-14-26(11-12-27(16)18-5-7-19(29-3)8-6-18)15-23(28)24-17(2)25-22-10-9-20(30-4)13-21(22)24/h5-10,13,16,25H,11-12,14-15H2,1-4H3/t16-/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)=193.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.48953  SlogP: 3.88692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427018  Sterimol/B1: 2.10156  Sterimol/B2: 3.09339  Sterimol/B3: 4.90074
  Sterimol/B4: 10.5785  Sterimol/L: 20.5449 
 
 Surface and Volume Properties
  Accessible surface: 711.134  Positive charged surface: 514.299  Negative charged surface: 192.015  Volume: 405.75
  Hydrophobic surface: 613.158  Hydrophilic surface: 97.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.