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


IBS-ZINC05100641

 MMsINC code: MMs01922659
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C(C)c1ccc(-n2c3nc4c(nc3c(C(=O)NC(CC)C)c2N)cccc4)cc1
InChI:   InChI=1/C23H23N5O2/c1-4-13(2)25-23(30)19-20-22(27-18-8-6-5-7-17(18)26-20)28(21(19)24)16-11-9-15(10-12-16)14(3)29/h5-13H,4,24H2,1-3H3,(H,25,30)/t13-/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)=135.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.717  SlogP: 3.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515583  Sterimol/B1: 2.13654  Sterimol/B2: 2.72385  Sterimol/B3: 4.69011
  Sterimol/B4: 11.8714  Sterimol/L: 17.8904 
 
 Surface and Volume Properties
  Accessible surface: 696.099  Positive charged surface: 421.18  Negative charged surface: 274.919  Volume: 388.75
  Hydrophobic surface: 505.818  Hydrophilic surface: 190.281
 
 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.