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


IBS-ZINC06664413

 MMsINC code: MMs01963643
Type: Neutral
Formula: C20H23N5O
SMILES:   O(CCC(C)C)c1ccc(cc1)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C20H23N5O/c1-13(2)11-12-26-15-9-7-14(8-10-15)18-23-19(21)24-20-22-16-5-3-4-6-17(16)25(18)20/h3-10,13,18H,11-12H2,1-2H3,(H3,21,22,23,24)/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)=40.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -5.95167  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807609  Sterimol/B1: 3.19974  Sterimol/B2: 5.09301  Sterimol/B3: 5.36156
  Sterimol/B4: 7.03079  Sterimol/L: 16.1632 
 
 Surface and Volume Properties
  Accessible surface: 627.351  Positive charged surface: 418.942  Negative charged surface: 208.409  Volume: 346.25
  Hydrophobic surface: 427.502  Hydrophilic surface: 199.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.