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


ANALYTICONDISCOVERY-ZINC08254463

 MMsINC code: MMs00038857
Type: Neutral
Formula: C25H30N6O2
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1cc(N)ccc1
InChI:   InChI=1/C25H30N6O2/c1-33-24-8-3-2-5-19(24)13-27-25(32)22-15-30-10-9-17(22)12-21(30)14-31-16-23(28-29-31)18-6-4-7-20(26)11-18/h2-8,11,16-17,21-22H,9-10,12-15,26H2,1H3,(H,27,32)/t17-,21+,22-/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)=113.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.555 g/mol  logS: -3.77402  SlogP: 3.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820682  Sterimol/B1: 2.95065  Sterimol/B2: 5.22756  Sterimol/B3: 5.2871
  Sterimol/B4: 8.99633  Sterimol/L: 18.7784 
 
 Surface and Volume Properties
  Accessible surface: 747.093  Positive charged surface: 518.625  Negative charged surface: 228.468  Volume: 434.875
  Hydrophobic surface: 598.724  Hydrophilic surface: 148.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00038858
ANALYTICONDISCOVERY-ZINC08254463