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


PUBCHEM-ZINC05633073

 MMsINC code: MMs03330337
Type: Ionized
Formula: C19H34N3O4-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)NC1CCCCC1)CC(C)C
InChI:   InChI=1/C19H35N3O4/c1-12(2)10-15(17(23)21-16(18(24)25)11-13(3)4)22-19(26)20-14-8-6-5-7-9-14/h12-16H,5-11H2,1-4H3,(H,21,23)(H,24,25)(H2,20,22,26)/p-1/t15-,16-/m1/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)=14.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -4.62317  SlogP: 1.3138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0873233  Sterimol/B1: 2.04708  Sterimol/B2: 3.34992  Sterimol/B3: 5.14288
  Sterimol/B4: 9.85596  Sterimol/L: 17.4613 
 
 Surface and Volume Properties
  Accessible surface: 702.171  Positive charged surface: 503.446  Negative charged surface: 198.725  Volume: 380.5
  Hydrophobic surface: 489.178  Hydrophilic surface: 212.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03330336
PUBCHEM-ZINC05633073