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


KEYORGANICS-ZINC04025252

 MMsINC code: MMs02117409
Type: Neutral
Formula: C20H27N3O3
SMILES:   OC(=O)C(NCCCn1ccnc1)CC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H27N3O3/c1-20(2,3)16-7-5-15(6-8-16)18(24)13-17(19(25)26)22-9-4-11-23-12-10-21-14-23/h5-8,10,12,14,17,22H,4,9,11,13H2,1-3H3,(H,25,26)/t17-/m0/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)=78.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.84841  SlogP: 3.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396938  Sterimol/B1: 2.59027  Sterimol/B2: 3.72705  Sterimol/B3: 4.16332
  Sterimol/B4: 9.0714  Sterimol/L: 18.8022 
 
 Surface and Volume Properties
  Accessible surface: 667.643  Positive charged surface: 465.767  Negative charged surface: 201.875  Volume: 364.75
  Hydrophobic surface: 460.49  Hydrophilic surface: 207.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.