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


PUBCHEM-ZINC05544973

 MMsINC code: MMs03303280
Type: Neutral
Formula: C26H38N8O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(N2CCN(CC2)c2c(nc(nc2N)N)NC)cc1)CCCC(OCC
)=O)CC
InChI:   InChI=1/C26H38N8O5/c1-4-38-20(35)8-6-7-19(25(37)39-5-2)30-24(36)17-9-11-18(12-10-17)33-13-15-34(16-14-33)21-22(27)31-26(28)32-23(21)29-3/h9-12,19H,4-8,13-16H2,1-3H3,(H,30,36)(H5,27,28,29,31,32)/t19-/m1/s1

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)=212.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.641 g/mol  logS: -4.45057  SlogP: 1.4042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299524  Sterimol/B1: 2.39754  Sterimol/B2: 3.26552  Sterimol/B3: 4.38271
  Sterimol/B4: 14.0413  Sterimol/L: 23.4214 
 
 Surface and Volume Properties
  Accessible surface: 949.068  Positive charged surface: 723.47  Negative charged surface: 225.598  Volume: 515.125
  Hydrophobic surface: 607.497  Hydrophilic surface: 341.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.