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


IBS-ZINC06664319

 MMsINC code: MMs01963581
Type: Neutral
Formula: C18H23N5O3
SMILES:   O1CCCC1CNC(=O)CCNC(=O)N1CCn2c3c(nc12)cccc3
InChI:   InChI=1/C18H23N5O3/c24-16(20-12-13-4-3-11-26-13)7-8-19-18(25)23-10-9-22-15-6-2-1-5-14(15)21-17(22)23/h1-2,5-6,13H,3-4,7-12H2,(H,19,25)(H,20,24)/t13-/m1/s1

Download   format file 
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)=34.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -3.136  SlogP: 1.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016429  Sterimol/B1: 2.56234  Sterimol/B2: 2.78591  Sterimol/B3: 3.58237
  Sterimol/B4: 8.91405  Sterimol/L: 19.6616 
 
 Surface and Volume Properties
  Accessible surface: 664.585  Positive charged surface: 487.067  Negative charged surface: 177.518  Volume: 338.75
  Hydrophobic surface: 532.626  Hydrophilic surface: 131.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.