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


ASINEX-ZINC01379876

 MMsINC code: MMs00252406
Type: Neutral
Formula: C24H29N5O3
SMILES:   O1CCOc2c1cc(NC(=O)CN1CCN(CC1)c1nc3c(n1C(C)C)cccc3)cc2
InChI:   InChI=1/C24H29N5O3/c1-17(2)29-20-6-4-3-5-19(20)26-24(29)28-11-9-27(10-12-28)16-23(30)25-18-7-8-21-22(15-18)32-14-13-31-21/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,30)

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)=178.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -5.17492  SlogP: 3.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620956  Sterimol/B1: 2.1734  Sterimol/B2: 3.87548  Sterimol/B3: 6.23673
  Sterimol/B4: 6.92687  Sterimol/L: 20.5941 
 
 Surface and Volume Properties
  Accessible surface: 734.283  Positive charged surface: 538.25  Negative charged surface: 196.033  Volume: 421.5
  Hydrophobic surface: 608.795  Hydrophilic surface: 125.488
 
 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


MMs00252407
ASINEX-ZINC01379876