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


NCID-ZINC01646558

 MMsINC code: MMs02287196
Type: Neutral
Formula: C27H30N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CCC)(C(=O)Nc1cc2c(nc(cc2N)C)cc1)
C
InChI:   InChI=1/C27H30N6O2/c1-5-10-27(4,25(34)32-17-6-8-23-19(13-17)21(28)11-15(2)30-23)26(35)33-18-7-9-24-20(14-18)22(29)12-16(3)31-24/h6-9,11-14H,5,10H2,1-4H3,(H2,28,30)(H2,29,31)(H,32,34)(H,33,35)

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)=156.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.577 g/mol  logS: -6.14492  SlogP: 4.94784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052067  Sterimol/B1: 2.07404  Sterimol/B2: 2.53975  Sterimol/B3: 6.77574
  Sterimol/B4: 8.02981  Sterimol/L: 22.9324 
 
 Surface and Volume Properties
  Accessible surface: 787.461  Positive charged surface: 507.814  Negative charged surface: 269.577  Volume: 454.25
  Hydrophobic surface: 571.499  Hydrophilic surface: 215.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.