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


IBS-ZINC02212721

 MMsINC code: MMs01804528
Type: Ionized
Formula: C25H27N4O4+
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2C)N2CC[NH+](CC2)Cc2cc3OCOc3cc2)C1
InChI:   InChI=1/C25H26N4O4/c1-16-24-19(12-18(13-20(24)30)21-3-2-10-31-21)27-25(26-16)29-8-6-28(7-9-29)14-17-4-5-22-23(11-17)33-15-32-22/h2-5,10-11,18H,6-9,12-15H2,1H3/p+1/t18-/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)=73.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -4.85474  SlogP: 2.19089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362161  Sterimol/B1: 2.25159  Sterimol/B2: 3.17369  Sterimol/B3: 3.93256
  Sterimol/B4: 10.5669  Sterimol/L: 18.9374 
 
 Surface and Volume Properties
  Accessible surface: 743.648  Positive charged surface: 531.18  Negative charged surface: 212.468  Volume: 421.5
  Hydrophobic surface: 605.474  Hydrophilic surface: 138.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01804527
IBS-ZINC02212721