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


CHEMDIV-ZINC06725140

 MMsINC code: MMs01002237
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H29N3O2/c1-17-4-7-21(8-5-17)30-16-25(29)26-20-6-9-23-22(15-20)19(3)14-24(27-23)28-12-10-18(2)11-13-28/h4-9,14-15,18H,10-13,16H2,1-3H3,(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)=141.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.47611  SlogP: 5.10544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131582  Sterimol/B1: 3.00931  Sterimol/B2: 3.40972  Sterimol/B3: 4.31106
  Sterimol/B4: 5.47802  Sterimol/L: 24.1996 
 
 Surface and Volume Properties
  Accessible surface: 740.269  Positive charged surface: 495.814  Negative charged surface: 239.442  Volume: 407
  Hydrophobic surface: 638.005  Hydrophilic surface: 102.264
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.