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


AURORAFEINCHEMIE-ZINC02091992

 MMsINC code: MMs00449478
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1CCCC1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2c2ccccc2)C1=O
InChI:   InChI=1/C25H25N3O3/c29-22-15-27(14-17-9-6-12-31-17)25(30)21-13-19-18-10-4-5-11-20(18)26-23(19)24(28(21)22)16-7-2-1-3-8-16/h1-5,7-8,10-11,17,21,24,26H,6,9,12-15H2/t17-,21-,24+/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)=152.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.73005  SlogP: 3.12727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10929  Sterimol/B1: 2.38457  Sterimol/B2: 3.09595  Sterimol/B3: 6.06474
  Sterimol/B4: 10.0165  Sterimol/L: 17.7404 
 
 Surface and Volume Properties
  Accessible surface: 670.35  Positive charged surface: 431.43  Negative charged surface: 232.982  Volume: 396.375
  Hydrophobic surface: 591.98  Hydrophilic surface: 78.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.