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


CHEMDIV-ZINC06811529

 MMsINC code: MMs01039212
Type: Neutral
Formula: C15H23N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CCC(N)CC1
InChI:   InChI=1/C15H23N3O/c1-11(2)12-3-5-14(6-4-12)17-15(19)18-9-7-13(16)8-10-18/h3-6,11,13H,7-10,16H2,1-2H3,(H,17,19)

Download   format file 
Drug Similarity  |  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)=36.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -3.0703  SlogP: 2.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438132  Sterimol/B1: 2.25657  Sterimol/B2: 3.57802  Sterimol/B3: 4.39745
  Sterimol/B4: 4.91577  Sterimol/L: 16.6501 
 
 Surface and Volume Properties
  Accessible surface: 525.008  Positive charged surface: 390.197  Negative charged surface: 134.81  Volume: 272.125
  Hydrophobic surface: 391.792  Hydrophilic surface: 133.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01039213
CHEMDIV-ZINC06811529