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


ENAMINE-ZINC04151510

 MMsINC code: MMs01531855
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C(C(=O)\N=C(\Nc1ccccc1)/Nc1nc(cc(n1)C)C)c1ccccc1)C(=O)C
InChI:   InChI=1/C23H23N5O3/c1-15-14-16(2)25-22(24-15)28-23(26-19-12-8-5-9-13-19)27-21(30)20(31-17(3)29)18-10-6-4-7-11-18/h4-14,20H,1-3H3,(H2,24,25,26,27,28,30)/t20-/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)=1.63429e+06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -6.04894  SlogP: 3.89994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21059  Sterimol/B1: 3.43353  Sterimol/B2: 4.6215  Sterimol/B3: 6.06056
  Sterimol/B4: 6.8575  Sterimol/L: 17.0089 
 
 Surface and Volume Properties
  Accessible surface: 688.995  Positive charged surface: 431.888  Negative charged surface: 257.107  Volume: 399.5
  Hydrophobic surface: 564.259  Hydrophilic surface: 124.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.