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


COMGENEX-ZINC06688724

 MMsINC code: MMs01183719
Type: Neutral
Formula: C17H25N3O
SMILES:   O(CCNCc1nccn1Cc1c(cc(cc1C)C)C)C
InChI:   InChI=1/C17H25N3O/c1-13-9-14(2)16(15(3)10-13)12-20-7-5-19-17(20)11-18-6-8-21-4/h5,7,9-10,18H,6,8,11-12H2,1-4H3

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)=71.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.78773  SlogP: 3.12546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999909  Sterimol/B1: 2.61899  Sterimol/B2: 3.66782  Sterimol/B3: 5.32037
  Sterimol/B4: 6.022  Sterimol/L: 16.5359 
 
 Surface and Volume Properties
  Accessible surface: 579.739  Positive charged surface: 450.923  Negative charged surface: 128.816  Volume: 310.375
  Hydrophobic surface: 529.318  Hydrophilic surface: 50.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01183720
COMGENEX-ZINC06688724