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


ANALYTICONDISCOVERY-ZINC05414092

 MMsINC code: MMs00036893
Type: Neutral
Formula: C19H33N3O3
SMILES:   O1CCN(CC1)CCNC(=O)CC1CCN(CC1CC)C(=O)C1CC1
InChI:   InChI=1/C19H33N3O3/c1-2-15-14-22(19(24)16-3-4-16)7-5-17(15)13-18(23)20-6-8-21-9-11-25-12-10-21/h15-17H,2-14H2,1H3,(H,20,23)/t15-,17-/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)=85.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.491 g/mol  logS: -1.55554  SlogP: 1.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379843  Sterimol/B1: 2.42189  Sterimol/B2: 2.54911  Sterimol/B3: 4.85927
  Sterimol/B4: 8.47096  Sterimol/L: 19.6951 
 
 Surface and Volume Properties
  Accessible surface: 656.398  Positive charged surface: 530.928  Negative charged surface: 125.47  Volume: 361.875
  Hydrophobic surface: 520.197  Hydrophilic surface: 136.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00036894
ANALYTICONDISCOVERY-ZINC05414092