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


CHEMDIV-ZINC04956133

 MMsINC code: MMs00973206
Type: Neutral
Formula: C25H33N3O3
SMILES:   O=C1C(N2CCCC2)\C(=N\CC2CCC(CC2)C(=O)NCCc2ccc(cc2)C)\C1=O
InChI:   InChI=1/C25H33N3O3/c1-17-4-6-18(7-5-17)12-13-26-25(31)20-10-8-19(9-11-20)16-27-21-22(24(30)23(21)29)28-14-2-3-15-28/h4-7,19-20,22H,2-3,8-16H2,1H3,(H,26,31)/b27-21-/t19-,20-,22-/m1/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)=112.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.54306  SlogP: 2.51729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382737  Sterimol/B1: 3.11192  Sterimol/B2: 4.6396  Sterimol/B3: 4.74181
  Sterimol/B4: 7.43756  Sterimol/L: 21.5238 
 
 Surface and Volume Properties
  Accessible surface: 756.427  Positive charged surface: 505.245  Negative charged surface: 236.703  Volume: 429.125
  Hydrophobic surface: 614.853  Hydrophilic surface: 141.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.