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


IBS-ZINC02214507

 MMsINC code: MMs01805102
Type: Neutral
Formula: C23H31N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CCN(CC4)C)c3oc1nc2CC(C)C
InChI:   InChI=1/C23H31N5O2/c1-14(2)10-17-16-12-29-23(3,4)11-15(16)18-19-20(30-22(18)26-17)21(25-13-24-19)28-8-6-27(5)7-9-28/h13-14H,6-12H2,1-5H3

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)=158.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.8404  SlogP: 3.83894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457429  Sterimol/B1: 2.44108  Sterimol/B2: 2.83491  Sterimol/B3: 4.40448
  Sterimol/B4: 9.60739  Sterimol/L: 17.2344 
 
 Surface and Volume Properties
  Accessible surface: 686.239  Positive charged surface: 556.229  Negative charged surface: 124.071  Volume: 402.625
  Hydrophobic surface: 493.436  Hydrophilic surface: 192.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01805103
IBS-ZINC02214507