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


IBS-ZINC02329953

 MMsINC code: MMs01834125
Type: Neutral
Formula: C18H22N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCO)c3oc1nc2C
InChI:   InChI=1/C18H22N4O3/c1-10-12-8-24-18(2,3)7-11(12)13-14-15(25-17(13)22-10)16(21-9-20-14)19-5-4-6-23/h9,23H,4-8H2,1-3H3,(H,19,20,21)

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)=75.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -4.42974  SlogP: 2.99139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265627  Sterimol/B1: 2.31707  Sterimol/B2: 2.87056  Sterimol/B3: 3.61084
  Sterimol/B4: 8.81883  Sterimol/L: 18.3925 
 
 Surface and Volume Properties
  Accessible surface: 597.24  Positive charged surface: 457.178  Negative charged surface: 135.049  Volume: 323
  Hydrophobic surface: 367.757  Hydrophilic surface: 229.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.