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


PUBCHEM-ZINC06792111

 MMsINC code: MMs03860497
Type: Neutral
Formula: C23H29N3O5
SMILES:   O1CCN(CC1)Cc1cc(cc(O)c1)C(=O)NC(C(=O)N(Cc1ccccc1)C)CO
InChI:   InChI=1/C23H29N3O5/c1-25(14-17-5-3-2-4-6-17)23(30)21(16-27)24-22(29)19-11-18(12-20(28)13-19)15-26-7-9-31-10-8-26/h2-6,11-13,21,27-28H,7-10,14-16H2,1H3,(H,24,29)/t21-/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)=127.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -2.96393  SlogP: 1.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568291  Sterimol/B1: 2.20056  Sterimol/B2: 3.79956  Sterimol/B3: 4.85781
  Sterimol/B4: 8.04878  Sterimol/L: 20.8809 
 
 Surface and Volume Properties
  Accessible surface: 727.182  Positive charged surface: 532.348  Negative charged surface: 194.834  Volume: 414
  Hydrophobic surface: 551.543  Hydrophilic surface: 175.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03860498
PUBCHEM-ZINC06792111