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


ENAMINE-ZINC02648734

 MMsINC code: MMs01273900
Type: Neutral
Formula: C25H29N2O3+
SMILES:   O(Cc1ccccc1)c1ccc(OCC(=O)NCC([NH+](C)C)c2ccccc2)cc1
InChI:   InChI=1/C25H28N2O3/c1-27(2)24(21-11-7-4-8-12-21)17-26-25(28)19-30-23-15-13-22(14-16-23)29-18-20-9-5-3-6-10-20/h3-16,24H,17-19H2,1-2H3,(H,26,28)/p+1/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)=89.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -5.06751  SlogP: 3.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343112  Sterimol/B1: 2.52681  Sterimol/B2: 2.63942  Sterimol/B3: 4.79166
  Sterimol/B4: 6.50825  Sterimol/L: 23.8916 
 
 Surface and Volume Properties
  Accessible surface: 753.379  Positive charged surface: 509.964  Negative charged surface: 243.415  Volume: 421.875
  Hydrophobic surface: 673.541  Hydrophilic surface: 79.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01273901
ENAMINE-ZINC02648734