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


CHEMDIV-ZINC04757620

 MMsINC code: MMs00947434
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(C)c1ccccc1CC(=O)Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1
InChI:   InChI=1/C25H29N3O2/c1-17-10-12-28(13-11-17)24-14-18(2)21-16-20(8-9-22(21)27-24)26-25(29)15-19-6-4-5-7-23(19)30-3/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,26,29)

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)=140.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.03722  SlogP: 4.96929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067336  Sterimol/B1: 2.24641  Sterimol/B2: 2.56562  Sterimol/B3: 6.18567
  Sterimol/B4: 7.55615  Sterimol/L: 19.9727 
 
 Surface and Volume Properties
  Accessible surface: 717.85  Positive charged surface: 521.579  Negative charged surface: 191.601  Volume: 407.5
  Hydrophobic surface: 636.397  Hydrophilic surface: 81.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.