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


COMGENEX-ZINC04455532

 MMsINC code: MMs01139920
Type: Ionized
Formula: C22H27N4O+
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N1CC([NH2+]CC1)C)C
InChI:   InChI=1/C22H26N4O/c1-16-14-25(13-12-23-16)17(2)21-24-20-11-7-6-10-19(20)22(27)26(21)15-18-8-4-3-5-9-18/h3-11,16-17,23H,12-15H2,1-2H3/p+1/t16-,17+/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)=93.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.29706  SlogP: 2.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170734  Sterimol/B1: 3.31888  Sterimol/B2: 4.80759  Sterimol/B3: 6.87583
  Sterimol/B4: 7.06313  Sterimol/L: 14.3503 
 
 Surface and Volume Properties
  Accessible surface: 627.929  Positive charged surface: 431.29  Negative charged surface: 196.639  Volume: 378
  Hydrophobic surface: 520.733  Hydrophilic surface: 107.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01139919
COMGENEX-ZINC04455532