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


CHEMDIV-ZINC01447730

 MMsINC code: MMs00865968
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NC(CC)CO)-c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O2/c1-3-18(15-29)27-23-22-21(17-8-6-5-7-9-17)14-28(24(22)26-16-25-23)19-10-12-20(13-11-19)30-4-2/h5-14,16,18,29H,3-4,15H2,1-2H3,(H,25,26,27)/t18-/m0/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)=106.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.7707  SlogP: 4.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635838  Sterimol/B1: 2.01651  Sterimol/B2: 4.4775  Sterimol/B3: 6.48275
  Sterimol/B4: 7.26656  Sterimol/L: 18.7953 
 
 Surface and Volume Properties
  Accessible surface: 698.633  Positive charged surface: 483.596  Negative charged surface: 209.866  Volume: 401.5
  Hydrophobic surface: 552.075  Hydrophilic surface: 146.558
 
 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.