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


PUBCHEM-ZINC05843617

 MMsINC code: MMs03412198
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(Cc1c2NC(=O)c3cccnc3N(c2ncc1)C1CC1)c1ccc(NCC)cc1
InChI:   InChI=1/C23H23N5O2/c1-2-24-16-5-9-18(10-6-16)30-14-15-11-13-26-22-20(15)27-23(29)19-4-3-12-25-21(19)28(22)17-7-8-17/h3-6,9-13,17,24H,2,7-8,14H2,1H3,(H,27,29)

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)=148.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.06121  SlogP: 4.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448356  Sterimol/B1: 3.83591  Sterimol/B2: 3.9731  Sterimol/B3: 4.28578
  Sterimol/B4: 6.97041  Sterimol/L: 19.3848 
 
 Surface and Volume Properties
  Accessible surface: 691.724  Positive charged surface: 465.702  Negative charged surface: 226.022  Volume: 387.125
  Hydrophobic surface: 537.844  Hydrophilic surface: 153.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.