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


PUBCHEM-ZINC03694044

 MMsINC code: MMs03045153
Type: Neutral
Formula: C25H25N3O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H25N3O/c1-2-29-23-13-6-5-12-22(23)28-25-21(11-7-8-16-26-25)24(27-28)20-15-14-18-9-3-4-10-19(18)17-20/h3-6,9-10,12-15,17,26H,2,7-8,11,16H2,1H3

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)=179.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.88457  SlogP: 5.83937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505248  Sterimol/B1: 2.57105  Sterimol/B2: 2.71324  Sterimol/B3: 3.67989
  Sterimol/B4: 11.2671  Sterimol/L: 17.0305 
 
 Surface and Volume Properties
  Accessible surface: 652.17  Positive charged surface: 416.03  Negative charged surface: 226.129  Volume: 386.5
  Hydrophobic surface: 597.876  Hydrophilic surface: 54.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.