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


CHEMDIV-ZINC06936671

 MMsINC code: MMs01064877
Type: Neutral
Formula: C23H34N6O
SMILES:   O=C(NC1CCC(CC1)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H34N6O/c1-16-6-8-18(9-7-16)26-23(30)17-10-13-28(14-11-17)21-20-22(25-15-24-21)29-12-4-2-3-5-19(29)27-20/h15-18H,2-14H2,1H3,(H,26,30)/t16-,18+

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)=107.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.566 g/mol  logS: -4.69341  SlogP: 3.73037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455121  Sterimol/B1: 2.21177  Sterimol/B2: 2.90308  Sterimol/B3: 4.4538
  Sterimol/B4: 9.53726  Sterimol/L: 18.1499 
 
 Surface and Volume Properties
  Accessible surface: 696.775  Positive charged surface: 574.435  Negative charged surface: 122.339  Volume: 411.25
  Hydrophobic surface: 566.846  Hydrophilic surface: 129.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.