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


ANALYTICONDISCOVERY-ZINC05399021

 MMsINC code: MMs00036277
Type: Neutral
Formula: C19H25N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)C)C1
InChI:   InChI=1/C19H25N5O3/c1-13(25)20-16-11-26-19-17(12-27-18(16)19)24-10-15(21-22-24)9-23(2)8-14-6-4-3-5-7-14/h3-7,10,16-19H,8-9,11-12H2,1-2H3,(H,20,25)/t16-,17-,18+,19+/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)=98.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -1.79035  SlogP: 1.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533964  Sterimol/B1: 2.42595  Sterimol/B2: 3.65861  Sterimol/B3: 4.63257
  Sterimol/B4: 6.42215  Sterimol/L: 20.9009 
 
 Surface and Volume Properties
  Accessible surface: 652.296  Positive charged surface: 447.668  Negative charged surface: 204.629  Volume: 357
  Hydrophobic surface: 508.963  Hydrophilic surface: 143.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00036278
ANALYTICONDISCOVERY-ZINC05399021