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


PUBCHEM-ZINC03715959

 MMsINC code: MMs03055264
Type: Neutral
Formula: C15H21N3O
SMILES:   O(CC)c1ccc(cc1-c1[nH]nc(N)c1)C(C)(C)C
InChI:   InChI=1/C15H21N3O/c1-5-19-13-7-6-10(15(2,3)4)8-11(13)12-9-14(16)18-17-12/h6-9H,5H2,1-4H3,(H3,16,17,18)

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)=57.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -4.64541  SlogP: 3.3551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736377  Sterimol/B1: 2.5507  Sterimol/B2: 3.35053  Sterimol/B3: 3.88839
  Sterimol/B4: 8.14775  Sterimol/L: 13.2907 
 
 Surface and Volume Properties
  Accessible surface: 510.884  Positive charged surface: 358.64  Negative charged surface: 152.244  Volume: 268.375
  Hydrophobic surface: 299.843  Hydrophilic surface: 211.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.