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


PUBCHEM-ZINC05138207

 MMsINC code: MMs03210205
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC(O)CNC(Cc1ccc(N)cc1)(C)C)c1c2c3c([nH]c2ccc1)cccc3
InChI:   InChI=1/C25H29N3O2/c1-25(2,14-17-10-12-18(26)13-11-17)27-15-19(29)16-30-23-9-5-8-22-24(23)20-6-3-4-7-21(20)28-22/h3-13,19,27-29H,14-16,26H2,1-2H3/t19-/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)=124.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.34091  SlogP: 4.25387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320935  Sterimol/B1: 2.37479  Sterimol/B2: 5.07983  Sterimol/B3: 5.39955
  Sterimol/B4: 6.0807  Sterimol/L: 22.0524 
 
 Surface and Volume Properties
  Accessible surface: 709.785  Positive charged surface: 443.658  Negative charged surface: 255.794  Volume: 407.5
  Hydrophobic surface: 542.194  Hydrophilic surface: 167.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03210206
PUBCHEM-ZINC05138207