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


PUBCHEM-ZINC03688151

 MMsINC code: MMs03042528
Type: Neutral
Formula: C22H25N3
SMILES:   [nH]1c2c(cc(cc2)C#N)c(CCCCN)c1-c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H25N3/c1-14-10-15(2)21(16(3)11-14)22-18(6-4-5-9-23)19-12-17(13-24)7-8-20(19)25-22/h7-8,10-12,25H,4-6,9,23H2,1-3H3

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)=58.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -5.97258  SlogP: 4.91321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182434  Sterimol/B1: 4.07892  Sterimol/B2: 4.53973  Sterimol/B3: 4.54527
  Sterimol/B4: 8.84175  Sterimol/L: 16.5835 
 
 Surface and Volume Properties
  Accessible surface: 623.921  Positive charged surface: 409.969  Negative charged surface: 210.738  Volume: 355.625
  Hydrophobic surface: 459.636  Hydrophilic surface: 164.285
 
 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


MMs03042529
PUBCHEM-ZINC03688151