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


ENAMINE-ZINC05342584

 MMsINC code: MMs01608155
Type: Neutral
Formula: C23H24N4O3
SMILES:   O=C1N(CC(=O)N(C(C)C)c2ccccc2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N4O3/c1-15(2)27(17-8-4-3-5-9-17)21(28)14-26-22(29)20(25-23(26)30)12-16-13-24-19-11-7-6-10-18(16)19/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,30)/t20-/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)=123.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.69862  SlogP: 3.07237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607687  Sterimol/B1: 2.22068  Sterimol/B2: 3.33783  Sterimol/B3: 6.12837
  Sterimol/B4: 6.60545  Sterimol/L: 19.1293 
 
 Surface and Volume Properties
  Accessible surface: 675.428  Positive charged surface: 388.553  Negative charged surface: 282.334  Volume: 384.375
  Hydrophobic surface: 481.955  Hydrophilic surface: 193.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.