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


IBS-ZINC05160626

 MMsINC code: MMs01925841
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCN(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C24H26N4O3/c1-16-20(27-14-8-7-12-18(27)25-16)22(29)19-21(17-10-5-4-6-11-17)28(24(31)23(19)30)15-9-13-26(2)3/h4-8,10-12,14,19,21H,9,13,15H2,1-3H3/t19-,21-/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)=102.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -3.55775  SlogP: 2.68772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126065  Sterimol/B1: 2.22228  Sterimol/B2: 4.396  Sterimol/B3: 6.15633
  Sterimol/B4: 8.23435  Sterimol/L: 18.9667 
 
 Surface and Volume Properties
  Accessible surface: 661.631  Positive charged surface: 436.511  Negative charged surface: 225.121  Volume: 403.375
  Hydrophobic surface: 547.367  Hydrophilic surface: 114.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01925838
IBS-ZINC05160626