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


CHEMDIV-ZINC06803893

 MMsINC code: MMs01031055
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(NCc1cccnc1)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C26H29N5O/c1-16-8-9-22(13-17(16)2)31-26-25(20(5)30-31)18(3)23(19(4)29-26)10-11-24(32)28-15-21-7-6-12-27-14-21/h6-9,12-14H,10-11,15H2,1-5H3,(H,28,32)

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)=128.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.01221  SlogP: 4.87297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739858  Sterimol/B1: 2.4114  Sterimol/B2: 4.33626  Sterimol/B3: 4.70947
  Sterimol/B4: 9.06733  Sterimol/L: 21.293 
 
 Surface and Volume Properties
  Accessible surface: 772.599  Positive charged surface: 493.684  Negative charged surface: 272.663  Volume: 436
  Hydrophobic surface: 688.48  Hydrophilic surface: 84.119
 
 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.