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


PUBCHEM-ZINC03687343

 MMsINC code: MMs03041966
Type: Neutral
Formula: C22H29N3O
SMILES:   O(CC)c1cc2c([nH]c(-c3cc(N(C)C)ccc3)c2CCCCN)cc1
InChI:   InChI=1/C22H29N3O/c1-4-26-18-11-12-21-20(15-18)19(10-5-6-13-23)22(24-21)16-8-7-9-17(14-16)25(2)3/h7-9,11-12,14-15,24H,4-6,10,13,23H2,1-3H3

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)=85.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.50489  SlogP: 4.58097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105929  Sterimol/B1: 3.78641  Sterimol/B2: 5.25368  Sterimol/B3: 5.50957
  Sterimol/B4: 7.47861  Sterimol/L: 18.4176 
 
 Surface and Volume Properties
  Accessible surface: 676.121  Positive charged surface: 512.4  Negative charged surface: 158.869  Volume: 374.375
  Hydrophobic surface: 557.154  Hydrophilic surface: 118.967
 
 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


MMs03041967
PUBCHEM-ZINC03687343