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


PUBCHEM-ZINC05139450

 MMsINC code: MMs03211434
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H34N2O2/c1-6-27(7-2)22-16-13-20(14-17-22)12-15-21-10-8-9-11-24(21)29-19-23(28)18-26-25(3,4)5/h8-11,13-14,16-17,23,26,28H,6-7,18-19H2,1-5H3/t23-/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)=105.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.23282  SlogP: 4.06041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318745  Sterimol/B1: 2.25445  Sterimol/B2: 4.99028  Sterimol/B3: 5.38103
  Sterimol/B4: 9.14093  Sterimol/L: 19.8411 
 
 Surface and Volume Properties
  Accessible surface: 784.793  Positive charged surface: 513.114  Negative charged surface: 271.68  Volume: 428.5
  Hydrophobic surface: 623.961  Hydrophilic surface: 160.832
 
 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


MMs03211435
PUBCHEM-ZINC05139450