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


PUBCHEM-ZINC03738409

 MMsINC code: MMs03065359
Type: Neutral
Formula: C25H33N3O
SMILES:   O(CCN(CC)CC)c1cc(ccc1)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C25H33N3O/c1-5-28(6-2)12-13-29-20-9-7-8-19(16-20)24-25-21(10-11-26-24)23-18(4)14-17(3)15-22(23)27-25/h7-9,14-16,24,26-27H,5-6,10-13H2,1-4H3/t24-/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)=93.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -5.0705  SlogP: 4.83591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805406  Sterimol/B1: 3.69183  Sterimol/B2: 4.55347  Sterimol/B3: 5.20713
  Sterimol/B4: 8.68648  Sterimol/L: 17.901 
 
 Surface and Volume Properties
  Accessible surface: 730.777  Positive charged surface: 526.84  Negative charged surface: 198.482  Volume: 412.625
  Hydrophobic surface: 647.754  Hydrophilic surface: 83.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065360
PUBCHEM-ZINC03738409