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


IBS-ZINC05217398

 MMsINC code: MMs01932194
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1C=2N=CN(CCCO)C(=N)C=2C(c2c1c1c(cc2)cccc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H23N3O3/c1-30-18-10-7-17(8-11-18)21-20-12-9-16-5-2-3-6-19(16)23(20)31-25-22(21)24(26)28(15-27-25)13-4-14-29/h2-3,5-12,15,21,26,29H,4,13-14H2,1H3/b26-24+/t21-/m1/s1

Download   format file 
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)=88.1001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.94075  SlogP: 4.28787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14097  Sterimol/B1: 2.16014  Sterimol/B2: 2.52612  Sterimol/B3: 5.98396
  Sterimol/B4: 10.4715  Sterimol/L: 18.2444 
 
 Surface and Volume Properties
  Accessible surface: 681.244  Positive charged surface: 457.119  Negative charged surface: 213.186  Volume: 394.875
  Hydrophobic surface: 539.73  Hydrophilic surface: 141.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.