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


KEYORGANICS-ZINC04023903

 MMsINC code: MMs02116510
Type: Neutral
Formula: C23H26N6O2
SMILES:   O(C(=O)c1cnc2n(nc(c2c1NCCCn1ccnc1)C)-c1ccc(cc1)C)CC
InChI:   InChI=1/C23H26N6O2/c1-4-31-23(30)19-14-26-22-20(21(19)25-10-5-12-28-13-11-24-15-28)17(3)27-29(22)18-8-6-16(2)7-9-18/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,25,26)

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)=157.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -5.15144  SlogP: 4.17914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385425  Sterimol/B1: 2.13756  Sterimol/B2: 3.14907  Sterimol/B3: 3.55443
  Sterimol/B4: 11.9757  Sterimol/L: 20.9174 
 
 Surface and Volume Properties
  Accessible surface: 745.172  Positive charged surface: 529.501  Negative charged surface: 211.112  Volume: 409.125
  Hydrophobic surface: 630.936  Hydrophilic surface: 114.236
 
 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.