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


PUBCHEM-ZINC06247940

 MMsINC code: MMs03637602
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C19H22N2O3/c1-24-16-9-7-14(8-10-16)18(15-5-4-11-20-13-15)21-12-3-2-6-17(21)19(22)23/h4-5,7-11,13,17-18H,2-3,6,12H2,1H3,(H,22,23)/t17-,18+/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)=120.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.56646  SlogP: 3.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18321  Sterimol/B1: 3.32992  Sterimol/B2: 4.87712  Sterimol/B3: 5.57477
  Sterimol/B4: 6.40125  Sterimol/L: 14.2756 
 
 Surface and Volume Properties
  Accessible surface: 546.864  Positive charged surface: 406.572  Negative charged surface: 140.292  Volume: 315.375
  Hydrophobic surface: 460.516  Hydrophilic surface: 86.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.