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


CHEMDIV-ZINC06803076

 MMsINC code: MMs01030217
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C26H27N5O/c1-20-9-8-12-23(17-20)30-16-15-29(19-21(30)2)26(32)24-18-27-31(22-10-4-3-5-11-22)25(24)28-13-6-7-14-28/h3-14,17-18,21H,15-16,19H2,1-2H3/t21-/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)=189.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -4.723  SlogP: 4.32232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114112  Sterimol/B1: 2.70172  Sterimol/B2: 4.24668  Sterimol/B3: 5.27388
  Sterimol/B4: 7.01271  Sterimol/L: 19.4795 
 
 Surface and Volume Properties
  Accessible surface: 700.684  Positive charged surface: 432.664  Negative charged surface: 268.02  Volume: 425.5
  Hydrophobic surface: 613.883  Hydrophilic surface: 86.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.