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


IBS-ZINC02248794

 MMsINC code: MMs01814835
Type: Neutral
Formula: C23H23N5O3
SMILES:   O1CCN(CC1)c1nc2c(nc1C(C(=O)NCc1ccc(OC)cc1)C#N)cccc2
InChI:   InChI=1/C23H23N5O3/c1-30-17-8-6-16(7-9-17)15-25-23(29)18(14-24)21-22(28-10-12-31-13-11-28)27-20-5-3-2-4-19(20)26-21/h2-9,18H,10-13,15H2,1H3,(H,25,29)/t18-/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)=160.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -3.64496  SlogP: 2.66498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577416  Sterimol/B1: 3.62235  Sterimol/B2: 5.1245  Sterimol/B3: 5.61335
  Sterimol/B4: 6.78996  Sterimol/L: 19.9232 
 
 Surface and Volume Properties
  Accessible surface: 721.327  Positive charged surface: 491.295  Negative charged surface: 230.032  Volume: 398
  Hydrophobic surface: 568.732  Hydrophilic surface: 152.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.