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


PUBCHEM-ZINC04238443

 MMsINC code: MMs03106093
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(C)c1ccc(N2c3nc(ncc3N=C(CCc3ccccc3)C2=O)NCC)cc1
InChI:   InChI=1/C23H23N5O2/c1-3-24-23-25-15-20-21(27-23)28(17-10-12-18(30-2)13-11-17)22(29)19(26-20)14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,24,25,27)

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)=102.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.61052  SlogP: 4.30057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547801  Sterimol/B1: 2.54594  Sterimol/B2: 3.61672  Sterimol/B3: 4.21335
  Sterimol/B4: 11.5517  Sterimol/L: 18.2132 
 
 Surface and Volume Properties
  Accessible surface: 719.185  Positive charged surface: 513.3  Negative charged surface: 205.885  Volume: 390.875
  Hydrophobic surface: 599.482  Hydrophilic surface: 119.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.