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


PUBCHEM-ZINC05907969

 MMsINC code: MMs03439629
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(NC(=O)C)C(CC)C)C2)=CC=C1
InChI:   InChI=1/C19H27N3O3/c1-4-12(2)18(20-13(3)23)19(25)21-9-14-8-15(11-21)16-6-5-7-17(24)22(16)10-14/h5-7,12,14-15,18H,4,8-11H2,1-3H3,(H,20,23)/t12-,14+,15-,18+/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)=83.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -2.70789  SlogP: 1.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298533  Sterimol/B1: 2.20151  Sterimol/B2: 3.84872  Sterimol/B3: 6.43476
  Sterimol/B4: 6.55172  Sterimol/L: 12.4813 
 
 Surface and Volume Properties
  Accessible surface: 544.008  Positive charged surface: 374.749  Negative charged surface: 169.259  Volume: 334.25
  Hydrophobic surface: 435.569  Hydrophilic surface: 108.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.