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


ENAMINE-ZINC06865331

 MMsINC code: MMs01707674
Type: Neutral
Formula: C24H32N3O3+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCC1)CNC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-18(28)26-22(19-8-4-3-5-9-19)16-24(29)25-17-23(27-14-6-7-15-27)20-10-12-21(30-2)13-11-20/h3-5,8-13,22-23H,6-7,14-17H2,1-2H3,(H,25,29)(H,26,28)/p+1/t22-,23+/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)=60.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -3.83702  SlogP: 1.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156733  Sterimol/B1: 2.1359  Sterimol/B2: 4.46836  Sterimol/B3: 7.83597
  Sterimol/B4: 9.72985  Sterimol/L: 16.4673 
 
 Surface and Volume Properties
  Accessible surface: 738.27  Positive charged surface: 527.575  Negative charged surface: 210.694  Volume: 426.625
  Hydrophobic surface: 647.032  Hydrophilic surface: 91.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01707675
ENAMINE-ZINC06865331