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


COMGENEX-ZINC06769619

 MMsINC code: MMs01202995
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(C(C(=O)N(Cc1n(ncc1)-c1ccccc1)CC[NH+]1CCCC1)c1ccccc1)C
InChI:   InChI=1/C25H30N4O2/c1-31-24(21-10-4-2-5-11-21)25(30)28(19-18-27-16-8-9-17-27)20-23-14-15-26-29(23)22-12-6-3-7-13-22/h2-7,10-15,24H,8-9,16-20H2,1H3/p+1/t24-/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)=105.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.06827  SlogP: 2.6292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185839  Sterimol/B1: 2.52529  Sterimol/B2: 3.9513  Sterimol/B3: 4.68472
  Sterimol/B4: 10.5611  Sterimol/L: 14.996 
 
 Surface and Volume Properties
  Accessible surface: 664.511  Positive charged surface: 478.637  Negative charged surface: 185.874  Volume: 434.5
  Hydrophobic surface: 606.372  Hydrophilic surface: 58.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01202994
COMGENEX-ZINC06769619