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


COMGENEX-ZINC04915312

 MMsINC code: MMs01167983
Type: Ionized
Formula: C21H27N4O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC[NH+](C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O/c1-15-9-11-17(12-10-15)25-20(16(2)22-13-14-24(3)4)23-19-8-6-5-7-18(19)21(25)26/h5-12,16,22H,13-14H2,1-4H3/p+1/t16-/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)=103.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -4.35089  SlogP: 1.80802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129371  Sterimol/B1: 2.03443  Sterimol/B2: 3.606  Sterimol/B3: 4.69159
  Sterimol/B4: 12.2467  Sterimol/L: 16.2538 
 
 Surface and Volume Properties
  Accessible surface: 664.187  Positive charged surface: 476.953  Negative charged surface: 187.234  Volume: 370.75
  Hydrophobic surface: 540.521  Hydrophilic surface: 123.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01167982
COMGENEX-ZINC04915312