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


ENAMINE-ZINC03491606

 MMsINC code: MMs01471656
Type: Neutral
Formula: C25H28N3O3+
SMILES:   O(C)c1cc(NC(=O)C([NH+](CC(=O)Nc2ccc(cc2)C)C)c2ccccc2)ccc1
InChI:   InChI=1/C25H27N3O3/c1-18-12-14-20(15-13-18)26-23(29)17-28(2)24(19-8-5-4-6-9-19)25(30)27-21-10-7-11-22(16-21)31-3/h4-16,24H,17H2,1-3H3,(H,26,29)(H,27,30)/p+1/t24-/m0/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)=109.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.7491  SlogP: 2.93232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344625  Sterimol/B1: 3.11701  Sterimol/B2: 3.84196  Sterimol/B3: 4.12917
  Sterimol/B4: 8.74603  Sterimol/L: 23.024 
 
 Surface and Volume Properties
  Accessible surface: 756.289  Positive charged surface: 496.699  Negative charged surface: 259.59  Volume: 427.625
  Hydrophobic surface: 661.146  Hydrophilic surface: 95.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01471657
ENAMINE-ZINC03491606