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


ENAMINE-ZINC03371995

 MMsINC code: MMs01402412
Type: Neutral
Formula: C23H22N2O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C23H22N2O5/c26-20(24-17-8-4-5-9-17)14-30-23(29)16-10-11-18-19(12-16)22(28)25(21(18)27)13-15-6-2-1-3-7-15/h1-3,6-7,10-12,17H,4-5,8-9,13-14H2,(H,24,26)

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)=66.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.21285  SlogP: 2.9648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03656  Sterimol/B1: 2.33854  Sterimol/B2: 3.3773  Sterimol/B3: 5.38083
  Sterimol/B4: 5.73781  Sterimol/L: 21.7797 
 
 Surface and Volume Properties
  Accessible surface: 704.009  Positive charged surface: 433.756  Negative charged surface: 270.253  Volume: 382.375
  Hydrophobic surface: 546.03  Hydrophilic surface: 157.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.