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


AURORAFEINCHEMIE-ZINC04083886

 MMsINC code: MMs00467603
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCC2)C1=O)Cc1ccccc1
InChI:   InChI=1/C25H25N3O3/c29-22-20-19(14-15-8-2-1-3-9-15)27-25(17-12-6-7-13-18(17)26-24(25)31)21(20)23(30)28(22)16-10-4-5-11-16/h1-3,6-9,12-13,16,19-21,27H,4-5,10-11,14H2,(H,26,31)/t19-,20+,21-,25+/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)=106.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.52613  SlogP: 2.90377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262065  Sterimol/B1: 2.48883  Sterimol/B2: 3.20169  Sterimol/B3: 5.89192
  Sterimol/B4: 10.2163  Sterimol/L: 14.2771 
 
 Surface and Volume Properties
  Accessible surface: 635.948  Positive charged surface: 392.18  Negative charged surface: 243.768  Volume: 390.875
  Hydrophobic surface: 535.333  Hydrophilic surface: 100.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.