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


PUBCHEM-ZINC03667896

 MMsINC code: MMs03037334
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(NCCCN(C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C18H25N3O/c1-21(2)11-5-10-19-18(22)13-8-9-17-15(12-13)14-6-3-4-7-16(14)20-17/h8-9,12,20H,3-7,10-11H2,1-2H3,(H,19,22)

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)=43.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.00938  SlogP: 2.72814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164214  Sterimol/B1: 2.38731  Sterimol/B2: 3.37953  Sterimol/B3: 3.72549
  Sterimol/B4: 5.23803  Sterimol/L: 20.0213 
 
 Surface and Volume Properties
  Accessible surface: 593.519  Positive charged surface: 470.388  Negative charged surface: 117.154  Volume: 312.25
  Hydrophobic surface: 518.838  Hydrophilic surface: 74.681
 
 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


MMs03037335
PUBCHEM-ZINC03667896