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


PUBCHEM-ZINC06349330

 MMsINC code: MMs03679373
Type: Neutral
Formula: C17H23N3O3
SMILES:   O=C1NC(C(C(OC(C)C)=O)C(N1)=C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H23N3O3/c1-10(2)23-16(21)14-11(3)18-17(22)19-15(14)12-6-8-13(9-7-12)20(4)5/h6-10,14-15H,3H2,1-2,4-5H3,(H2,18,19,22)/t14-,15+/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)=64.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.82933  SlogP: 2.2835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877064  Sterimol/B1: 2.45282  Sterimol/B2: 3.12198  Sterimol/B3: 5.24863
  Sterimol/B4: 6.65206  Sterimol/L: 16.5608 
 
 Surface and Volume Properties
  Accessible surface: 575.827  Positive charged surface: 411.353  Negative charged surface: 164.474  Volume: 312.75
  Hydrophobic surface: 403.417  Hydrophilic surface: 172.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.