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


AURORAFEINCHEMIE-ZINC04085432

 MMsINC code: MMs00468098
Type: Neutral
Formula: C26H21N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCc1ccccc1)cccc3
InChI:   InChI=1/C26H21N3O2/c30-25(27-15-16-8-2-1-3-9-16)22-14-20-17-10-6-7-13-21(17)28-23(20)24-18-11-4-5-12-19(18)26(31)29(22)24/h1-13,22,24,28H,14-15H2,(H,27,30)/t22-,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)=117.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -5.88248  SlogP: 4.31607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520767  Sterimol/B1: 2.51659  Sterimol/B2: 4.55784  Sterimol/B3: 6.29017
  Sterimol/B4: 7.59903  Sterimol/L: 17.4023 
 
 Surface and Volume Properties
  Accessible surface: 679.704  Positive charged surface: 392.3  Negative charged surface: 282.486  Volume: 388.5
  Hydrophobic surface: 598.839  Hydrophilic surface: 80.865
 
 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.