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


COMGENEX-ZINC04932049

 MMsINC code: MMs01171348
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(N1CC(NCC1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O/c1-15-8-10-18(11-9-15)26-21(17(3)25-13-12-23-16(2)14-25)24-20-7-5-4-6-19(20)22(26)27/h4-11,16-17,23H,12-14H2,1-3H3/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)=130.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.85133  SlogP: 3.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180623  Sterimol/B1: 1.9916  Sterimol/B2: 3.77643  Sterimol/B3: 4.61272
  Sterimol/B4: 12.9317  Sterimol/L: 14.5312 
 
 Surface and Volume Properties
  Accessible surface: 628.672  Positive charged surface: 419.208  Negative charged surface: 209.464  Volume: 367.375
  Hydrophobic surface: 535.865  Hydrophilic surface: 92.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01171349
COMGENEX-ZINC04932049