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


ENAMINE-ZINC03323543

 MMsINC code: MMs01371630
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(c1ccc(NC(=O)C(N2CCN(CC2)c2ncccc2)C)cc1)c1ccccc1
InChI:   InChI=1/C24H26N4O2/c1-19(27-15-17-28(18-16-27)23-9-5-6-14-25-23)24(29)26-20-10-12-22(13-11-20)30-21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3,(H,26,29)/t19-/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)=198.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.51849  SlogP: 4.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310549  Sterimol/B1: 2.13193  Sterimol/B2: 2.78367  Sterimol/B3: 4.67186
  Sterimol/B4: 8.23356  Sterimol/L: 22.3592 
 
 Surface and Volume Properties
  Accessible surface: 706.011  Positive charged surface: 477.049  Negative charged surface: 228.962  Volume: 397.125
  Hydrophobic surface: 632.691  Hydrophilic surface: 73.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01371631
ENAMINE-ZINC03323543