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


CHEMBRIDGE-ZINC04833377

 MMsINC code: MMs00795561
Type: Neutral
Formula: C25H23NO3
SMILES:   O1CCCC1CNC(=O)c1ccccc1C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H23NO3/c27-24(20-14-12-19(13-15-20)18-7-2-1-3-8-18)22-10-4-5-11-23(22)25(28)26-17-21-9-6-16-29-21/h1-5,7-8,10-15,21H,6,9,16-17H2,(H,26,28)/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)=121.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.72522  SlogP: 4.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989176  Sterimol/B1: 2.89377  Sterimol/B2: 3.47923  Sterimol/B3: 5.56362
  Sterimol/B4: 10.2431  Sterimol/L: 17.6658 
 
 Surface and Volume Properties
  Accessible surface: 684.925  Positive charged surface: 403.333  Negative charged surface: 270.467  Volume: 382.375
  Hydrophobic surface: 622.527  Hydrophilic surface: 62.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.