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


CHEMDIV-ZINC02502205

 MMsINC code: MMs00882663
Type: Neutral
Formula: C18H25N3O
SMILES:   O1CCN(CC1)CCCNc1nc2cc(ccc2cc1C)C
InChI:   InChI=1/C18H25N3O/c1-14-4-5-16-13-15(2)18(20-17(16)12-14)19-6-3-7-21-8-10-22-11-9-21/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,20)

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)=69.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -3.10667  SlogP: 2.98584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242026  Sterimol/B1: 2.1522  Sterimol/B2: 3.0724  Sterimol/B3: 3.19358
  Sterimol/B4: 8.83966  Sterimol/L: 17.6276 
 
 Surface and Volume Properties
  Accessible surface: 600.407  Positive charged surface: 454.712  Negative charged surface: 140.385  Volume: 315
  Hydrophobic surface: 555.135  Hydrophilic surface: 45.272
 
 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


MMs00882664
CHEMDIV-ZINC02502205