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


IBS-ZINC04718773

 MMsINC code: MMs01889347
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C(N1CCN(CC1)CC(=O)Nc1c2CCCc2nc2c1cccc2)c1ccccc1
InChI:   InChI=1/C25H26N4O2/c30-23(17-28-13-15-29(16-14-28)25(31)18-7-2-1-3-8-18)27-24-19-9-4-5-11-21(19)26-22-12-6-10-20(22)24/h1-5,7-9,11H,6,10,12-17H2,(H,26,27,30)

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)=183.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.63031  SlogP: 3.11994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169595  Sterimol/B1: 2.46147  Sterimol/B2: 4.85254  Sterimol/B3: 6.73555
  Sterimol/B4: 8.16794  Sterimol/L: 17.5179 
 
 Surface and Volume Properties
  Accessible surface: 699.912  Positive charged surface: 472.522  Negative charged surface: 221.43  Volume: 402.5
  Hydrophobic surface: 626.677  Hydrophilic surface: 73.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01889348
IBS-ZINC04718773