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


COMGENEX-ZINC06723787

 MMsINC code: MMs01194530
Type: Ionized
Formula: C25H37N4O2+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C25H36N4O2/c1-19-15-20(2)23(21(3)16-19)17-28-8-7-26-24(28)18-29(25(30)22-5-4-6-22)10-9-27-11-13-31-14-12-27/h7-8,15-16,22H,4-6,9-14,17-18H2,1-3H3/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)=99.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -3.93379  SlogP: 2.43326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104332  Sterimol/B1: 2.63264  Sterimol/B2: 5.56769  Sterimol/B3: 5.92354
  Sterimol/B4: 8.03547  Sterimol/L: 16.3117 
 
 Surface and Volume Properties
  Accessible surface: 732.84  Positive charged surface: 453.135  Negative charged surface: 132.833  Volume: 451.25
  Hydrophobic surface: 661.607  Hydrophilic surface: 71.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01194529
COMGENEX-ZINC06723787