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


IBS-ZINC02206739

 MMsINC code: MMs01802726
Type: Neutral
Formula: C25H24N4O3
SMILES:   O(c1ccc(NC(=O)C2NC(=NC(=O)C2)Nc2ccc(cc2)CC)cc1)c1ccccc1
InChI:   InChI=1/C25H24N4O3/c1-2-17-8-10-19(11-9-17)27-25-28-22(16-23(30)29-25)24(31)26-18-12-14-21(15-13-18)32-20-6-4-3-5-7-20/h3-15,22H,2,16H2,1H3,(H,26,31)(H2,27,28,29,30)/t22-/m0/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)=96.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.492 g/mol  logS: -6.70931  SlogP: 4.33637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022009  Sterimol/B1: 2.8433  Sterimol/B2: 3.75508  Sterimol/B3: 4.48769
  Sterimol/B4: 4.93223  Sterimol/L: 25.3323 
 
 Surface and Volume Properties
  Accessible surface: 748.298  Positive charged surface: 452.403  Negative charged surface: 295.895  Volume: 411.875
  Hydrophobic surface: 591.226  Hydrophilic surface: 157.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.