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


IBS-ZINC04981533

 MMsINC code: MMs01910225
Type: Tautomer
Formula: C24H29N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCCN(CC)CC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)13-8-14-27-21(18-10-7-12-25-16-18)20(23(29)24(27)30)22(28)17-9-6-11-19(15-17)31-3/h6-7,9-12,15-16,21,28H,4-5,8,13-14H2,1-3H3/b22-20+/t21-/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)=112.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.40892  SlogP: 3.3393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576803  Sterimol/B1: 1.969  Sterimol/B2: 3.62877  Sterimol/B3: 4.33238
  Sterimol/B4: 8.8823  Sterimol/L: 18.8159 
 
 Surface and Volume Properties
  Accessible surface: 701.677  Positive charged surface: 504.978  Negative charged surface: 196.699  Volume: 417.625
  Hydrophobic surface: 545.833  Hydrophilic surface: 155.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs01910222
IBS-ZINC04981533