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


AURORAFEINCHEMIE-ZINC04651561

 MMsINC code: MMs00470119
Type: Neutral
Formula: C25H32N4O
SMILES:   Oc1cc2CCC3C4CC\C(=N/N=C/c5cn(nc5C)CC)\C4(CCC3c2cc1)C
InChI:   InChI=1/C25H32N4O/c1-4-29-15-18(16(2)28-29)14-26-27-24-10-9-23-22-7-5-17-13-19(30)6-8-20(17)21(22)11-12-25(23,24)3/h6,8,13-15,21-23,30H,4-5,7,9-12H2,1-3H3/b26-14+,27-24+/t21-,22+,23-,25+/m1/s1

Download   format file 
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)=115.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -5.18514  SlogP: 5.51459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490963  Sterimol/B1: 3.36082  Sterimol/B2: 4.02805  Sterimol/B3: 4.19191
  Sterimol/B4: 4.35549  Sterimol/L: 23.1463 
 
 Surface and Volume Properties
  Accessible surface: 701.435  Positive charged surface: 502.294  Negative charged surface: 199.141  Volume: 413.875
  Hydrophobic surface: 552.682  Hydrophilic surface: 148.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.