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


ANALYTICONDISCOVERY-ZINC03839045

 MMsINC code: MMs00026349
Type: Neutral
Formula: C18H33N5O4
SMILES:   O=C(N(CC(=O)N)C)C1N(CC(NC(=O)NC(C)C)C1)C(=O)CC(C)(C)C
InChI:   InChI=1/C18H33N5O4/c1-11(2)20-17(27)21-12-7-13(16(26)22(6)10-14(19)24)23(9-12)15(25)8-18(3,4)5/h11-13H,7-10H2,1-6H3,(H2,19,24)(H2,20,21,27)/t12-,13-/m0/s1

Download   format file 
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)=71.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.493 g/mol  logS: -2.77587  SlogP: 0.0434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784242  Sterimol/B1: 2.32497  Sterimol/B2: 5.00818  Sterimol/B3: 6.33929
  Sterimol/B4: 6.8418  Sterimol/L: 17.655 
 
 Surface and Volume Properties
  Accessible surface: 688.055  Positive charged surface: 522.59  Negative charged surface: 165.465  Volume: 381.25
  Hydrophobic surface: 414.209  Hydrophilic surface: 273.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.