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


CHEMDIV-ZINC04881639

 MMsINC code: MMs00960429
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1)CCC(=O)NCCC(C)C
InChI:   InChI=1/C25H36N4O2/c1-17(2)9-12-26-24(30)7-8-25(31)27-20-5-6-22-21(16-20)19(4)15-23(28-22)29-13-10-18(3)11-14-29/h5-6,15-18H,7-14H2,1-4H3,(H,26,30)(H,27,31)

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)=103.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -5.6533  SlogP: 4.66052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153773  Sterimol/B1: 2.17901  Sterimol/B2: 2.40977  Sterimol/B3: 4.98546
  Sterimol/B4: 7.36754  Sterimol/L: 26.025 
 
 Surface and Volume Properties
  Accessible surface: 791.836  Positive charged surface: 587.097  Negative charged surface: 200.069  Volume: 442.375
  Hydrophobic surface: 616.333  Hydrophilic surface: 175.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.