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


PUBCHEM-ZINC06382295

 MMsINC code: MMs03697020
Type: Neutral
Formula: C18H24N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)C(O)C)CCN(CC)CC
InChI:   InChI=1/C18H24N2O3/c1-4-20(5-2)10-11-23-18(22)15-12-17(13(3)21)19-16-9-7-6-8-14(15)16/h6-9,12-13,21H,4-5,10-11H2,1-3H3/t13-/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)=94.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.15861  SlogP: 2.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638348  Sterimol/B1: 2.96465  Sterimol/B2: 3.95889  Sterimol/B3: 4.77671
  Sterimol/B4: 7.11666  Sterimol/L: 15.0674 
 
 Surface and Volume Properties
  Accessible surface: 603.559  Positive charged surface: 412.886  Negative charged surface: 184.649  Volume: 318.75
  Hydrophobic surface: 453.391  Hydrophilic surface: 150.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03697021
PUBCHEM-ZINC06382295