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


PUBCHEM-ZINC03196276

 MMsINC code: MMs03007131
Type: Neutral
Formula: C26H34N7PS
SMILES:   S=P\1(N2CCN(CC2)CC)c2c(n(nc2C)CCC#N)N=C/C/1=C\1/N(c2c(cccc2)
C/1(C)C)C
InChI:   InChI=1/C26H34N7PS/c1-6-31-14-16-32(17-15-31)34(35)22(18-28-25-23(34)19(2)29-33(25)13-9-12-27)24-26(3,4)20-10-7-8-11-21(20)30(24)5/h7-8,10-11,18H,6,9,13-17H2,1-5H3/b24-22+/t34-/m0/s1

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)=3342.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.647 g/mol  logS: -4.79196  SlogP: 4.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19217  Sterimol/B1: 2.30324  Sterimol/B2: 3.46427  Sterimol/B3: 6.03461
  Sterimol/B4: 10.41  Sterimol/L: 17.9887 
 
 Surface and Volume Properties
  Accessible surface: 758.922  Positive charged surface: 520.781  Negative charged surface: 238.141  Volume: 484.875
  Hydrophobic surface: 568.896  Hydrophilic surface: 190.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03007132
PUBCHEM-ZINC03196276