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


NCID-ZINC05890320

 MMsINC code: MMs02510544
Type: Neutral
Formula: C22H28ClN3O
SMILES:   ClCCN(CCCCCNc1c2cc(OC)ccc2nc2c1cccc2)C
InChI:   InChI=1/C22H28ClN3O/c1-26(15-12-23)14-7-3-6-13-24-22-18-8-4-5-9-20(18)25-21-11-10-17(27-2)16-19(21)22/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3,(H,24,25)

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)=139.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.939 g/mol  logS: -4.93542  SlogP: 5.1494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317397  Sterimol/B1: 2.63488  Sterimol/B2: 3.81751  Sterimol/B3: 6.0543
  Sterimol/B4: 8.43213  Sterimol/L: 19.6256 
 
 Surface and Volume Properties
  Accessible surface: 707.918  Positive charged surface: 485.621  Negative charged surface: 214.525  Volume: 388.875
  Hydrophobic surface: 580.621  Hydrophilic surface: 127.297
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02510545
NCID-ZINC05890320