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


NCID-ZINC01596600

 MMsINC code: MMs02250552
Type: Neutral
Formula: C21H25N3O
SMILES:   Oc1ccc(Nc2c3cc(ccc3ncc2)C)cc1CN(CC)CC
InChI:   InChI=1/C21H25N3O/c1-4-24(5-2)14-16-13-17(7-9-21(16)25)23-20-10-11-22-19-8-6-15(3)12-18(19)20/h6-13,25H,4-5,14H2,1-3H3,(H,22,23)

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)=111.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.23158  SlogP: 5.10062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370713  Sterimol/B1: 2.38872  Sterimol/B2: 3.93073  Sterimol/B3: 4.36986
  Sterimol/B4: 6.33592  Sterimol/L: 17.7122 
 
 Surface and Volume Properties
  Accessible surface: 614.767  Positive charged surface: 419.197  Negative charged surface: 190.609  Volume: 346.125
  Hydrophobic surface: 500.428  Hydrophilic surface: 114.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02250553
NCID-ZINC01596600