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


CHEMBLOCK-ZINC04619454

 MMsINC code: MMs00562753
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-/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)=125.532 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: 0.0712824  Sterimol/B1: 2.5833  Sterimol/B2: 3.63565  Sterimol/B3: 3.80283
  Sterimol/B4: 5.15968  Sterimol/L: 15.187 
 
 Surface and Volume Properties
  Accessible surface: 497.112  Positive charged surface: 377.78  Negative charged surface: 119.333  Volume: 266.5
  Hydrophobic surface: 361.428  Hydrophilic surface: 135.684
 
 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


MMs00562754
CHEMBLOCK-ZINC04619454