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


AURORAFEINCHEMIE-ZINC04085350

 MMsINC code: MMs00468064
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NC1CCCCC1)cccc3
InChI:   InChI=1/C25H25N3O2/c29-24(26-15-8-2-1-3-9-15)21-14-19-16-10-6-7-13-20(16)27-22(19)23-17-11-4-5-12-18(17)25(30)28(21)23/h4-7,10-13,15,21,23,27H,1-3,8-9,14H2,(H,26,29)/t21-,23-/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)=105.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.58572  SlogP: 4.18217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412546  Sterimol/B1: 2.24349  Sterimol/B2: 2.48404  Sterimol/B3: 4.4309
  Sterimol/B4: 11.2612  Sterimol/L: 17.3658 
 
 Surface and Volume Properties
  Accessible surface: 658.152  Positive charged surface: 428.075  Negative charged surface: 225.471  Volume: 386.125
  Hydrophobic surface: 589.195  Hydrophilic surface: 68.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.