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


PUBCHEM-ZINC06390053

 MMsINC code: MMs03702202
Type: Neutral
Formula: C22H21N3
SMILES:   [nH]1c2c(CCNC2c2c3c(ncc2)cccc3)c2c1c(cc(c2)C)C
InChI:   InChI=1/C22H21N3/c1-13-11-14(2)20-18(12-13)17-8-10-24-21(22(17)25-20)16-7-9-23-19-6-4-3-5-15(16)19/h3-7,9,11-12,21,24-25H,8,10H2,1-2H3/t21-/m1/s1

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)=82.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.431 g/mol  logS: -4.7429  SlogP: 4.66351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118318  Sterimol/B1: 4.18215  Sterimol/B2: 4.45661  Sterimol/B3: 4.89424
  Sterimol/B4: 6.75829  Sterimol/L: 14.6845 
 
 Surface and Volume Properties
  Accessible surface: 576.609  Positive charged surface: 385.392  Negative charged surface: 182.798  Volume: 331.75
  Hydrophobic surface: 532.599  Hydrophilic surface: 44.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03702203
PUBCHEM-ZINC06390053