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


PUBCHEM-ZINC05459619

 MMsINC code: MMs03276152
Type: Neutral
Formula: C19H27N3O3
SMILES:   O(C(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C)CC
InChI:   InChI=1/C19H27N3O3/c1-4-25-19(24)17(9-12(2)3)22-18(23)15(20)10-13-11-21-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,21H,4,9-10,20H2,1-3H3,(H,22,23)/t15-,17-/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)=87.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.86854  SlogP: 2.13167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917616  Sterimol/B1: 2.53944  Sterimol/B2: 3.13333  Sterimol/B3: 5.05832
  Sterimol/B4: 8.77567  Sterimol/L: 16.9626 
 
 Surface and Volume Properties
  Accessible surface: 640.123  Positive charged surface: 433.828  Negative charged surface: 201.573  Volume: 350
  Hydrophobic surface: 444.009  Hydrophilic surface: 196.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03276153
PUBCHEM-ZINC05459619