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


COMGENEX-ZINC06689032

 MMsINC code: MMs01184111
Type: Ionized
Formula: C22H36N5O+
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC[NH+](C)C)NCCC
InChI:   InChI=1/C22H35N5O/c1-7-8-24-22(28)27(12-11-25(5)6)16-21-23-9-10-26(21)15-20-18(3)13-17(2)14-19(20)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H,24,28)/p+1

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)=36.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -3.18843  SlogP: 2.45556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100814  Sterimol/B1: 2.02839  Sterimol/B2: 4.40361  Sterimol/B3: 4.53262
  Sterimol/B4: 11.4243  Sterimol/L: 18.1818 
 
 Surface and Volume Properties
  Accessible surface: 729.208  Positive charged surface: 569.112  Negative charged surface: 160.097  Volume: 423.875
  Hydrophobic surface: 594.441  Hydrophilic surface: 134.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01184110
COMGENEX-ZINC06689032