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


OTAVA-ZINC06183103

 MMsINC code: MMs02609025
Type: Neutral
Formula: C15H25N3O2
SMILES:   O=C1N(C2CCCCC2)C(=O)CC1N1CCN(CC1)C
InChI:   InChI=1/C15H25N3O2/c1-16-7-9-17(10-8-16)13-11-14(19)18(15(13)20)12-5-3-2-4-6-12/h12-13H,2-11H2,1H3/t13-/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)=56.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -1.49095  SlogP: 0.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818583  Sterimol/B1: 2.71431  Sterimol/B2: 3.01801  Sterimol/B3: 3.99877
  Sterimol/B4: 5.72933  Sterimol/L: 15.9405 
 
 Surface and Volume Properties
  Accessible surface: 517.482  Positive charged surface: 429.064  Negative charged surface: 88.4184  Volume: 280
  Hydrophobic surface: 458.135  Hydrophilic surface: 59.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02609026
OTAVA-ZINC06183103