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


ENAMINE-ZINC03550839

 MMsINC code: MMs01503442
Type: Neutral
Formula: C20H22N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NC(C)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H22N4O4/c1-12(2)21-18(27)22-16(25)11-24-17(26)20(3,23-19(24)28)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,12H,11H2,1-3H3,(H,23,28)(H2,21,22,25,27)/t20-/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)=67.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -5.063  SlogP: 2.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544619  Sterimol/B1: 3.65624  Sterimol/B2: 4.02567  Sterimol/B3: 4.38542
  Sterimol/B4: 6.11052  Sterimol/L: 18.5564 
 
 Surface and Volume Properties
  Accessible surface: 645.027  Positive charged surface: 387.386  Negative charged surface: 247.094  Volume: 352.5
  Hydrophobic surface: 416.965  Hydrophilic surface: 228.062
 
 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.