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


PUBCHEM-ZINC05456300

 MMsINC code: MMs03274821
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1N(CCN2CCNCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H21N3O2/c19-14-12-10-1-2-11(9-10)13(12)15(20)18(14)8-7-17-5-3-16-4-6-17/h1-2,10-13,16H,3-9H2/t10-,11+,12+,13-

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)=67.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -0.35158  SlogP: -0.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923904  Sterimol/B1: 2.43866  Sterimol/B2: 3.80762  Sterimol/B3: 4.25465
  Sterimol/B4: 5.23527  Sterimol/L: 14.7975 
 
 Surface and Volume Properties
  Accessible surface: 489.303  Positive charged surface: 375.996  Negative charged surface: 113.307  Volume: 268.75
  Hydrophobic surface: 357.729  Hydrophilic surface: 131.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03274822
PUBCHEM-ZINC05456300