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


ENAMINE-ZINC03446532

 MMsINC code: MMs01447804
Type: Neutral
Formula: C17H22N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NC(C)(C)C)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C17H22N4O4/c1-17(2,3)20-15(24)19-13(22)10-21-14(23)12(18-16(21)25)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,25)(H2,19,20,22,24)/t12-/m0/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)=28.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.387 g/mol  logS: -3.24659  SlogP: 0.77377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560979  Sterimol/B1: 2.33182  Sterimol/B2: 3.22592  Sterimol/B3: 4.81732
  Sterimol/B4: 6.05613  Sterimol/L: 19.1511 
 
 Surface and Volume Properties
  Accessible surface: 609.132  Positive charged surface: 380.332  Negative charged surface: 228.8  Volume: 324.125
  Hydrophobic surface: 378.149  Hydrophilic surface: 230.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.