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


COMGENEX-ZINC04562038

 MMsINC code: MMs01146630
Type: Ionized
Formula: C27H37N4O+
SMILES:   O=C(NC(CCC[NH+](CC)CC)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C27H36N4O/c1-6-30(7-2)17-11-12-22(5)28-27(32)26-19-24(23-13-9-8-10-14-23)29-31(26)25-16-15-20(3)18-21(25)4/h8-10,13-16,18-19,22H,6-7,11-12,17H2,1-5H3,(H,28,32)/p+1/t22-/m0/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)=69.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.62 g/mol  logS: -6.12608  SlogP: 3.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293624  Sterimol/B1: 2.27518  Sterimol/B2: 5.31543  Sterimol/B3: 5.51095
  Sterimol/B4: 12.1468  Sterimol/L: 16.4489 
 
 Surface and Volume Properties
  Accessible surface: 789.86  Positive charged surface: 520.32  Negative charged surface: 269.54  Volume: 473.125
  Hydrophobic surface: 673.295  Hydrophilic surface: 116.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01146629
COMGENEX-ZINC04562038