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


PUBCHEM-ZINC03762134

 MMsINC code: MMs03073864
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O3/c1-28-19-9-6-17(7-10-19)22(25-14-12-18(13-15-25)23(26)27)21-11-8-16-4-2-3-5-20(16)24-21/h2-11,18,22H,12-15H2,1H3,(H,26,27)/t22-/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)=97.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.12077  SlogP: 4.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253413  Sterimol/B1: 2.10732  Sterimol/B2: 2.65728  Sterimol/B3: 6.0598
  Sterimol/B4: 11.537  Sterimol/L: 14.8046 
 
 Surface and Volume Properties
  Accessible surface: 641.18  Positive charged surface: 426.768  Negative charged surface: 209.243  Volume: 367.875
  Hydrophobic surface: 536.241  Hydrophilic surface: 104.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.