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


PUBCHEM-ZINC06190959

 MMsINC code: MMs03591195
Type: Neutral
Formula: C20H34N6O6
SMILES:   O=C1N(CC(O)CN2CCN(CC2)CC(O)CN2C(=O)C(NC2=O)(C)C)C(=O)NC1(C)C
InChI:   InChI=1/C20H34N6O6/c1-19(2)15(29)25(17(31)21-19)11-13(27)9-23-5-7-24(8-6-23)10-14(28)12-26-16(30)20(3,4)22-18(26)32/h13-14,27-28H,5-12H2,1-4H3,(H,21,31)(H,22,32)/t13-,14-/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)=69.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.528 g/mol  logS: -1.32682  SlogP: -2.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393388  Sterimol/B1: 2.73569  Sterimol/B2: 2.77847  Sterimol/B3: 4.15549
  Sterimol/B4: 8.18729  Sterimol/L: 20.4721 
 
 Surface and Volume Properties
  Accessible surface: 755.806  Positive charged surface: 546.807  Negative charged surface: 209  Volume: 421.5
  Hydrophobic surface: 440.016  Hydrophilic surface: 315.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03591196
PUBCHEM-ZINC06190959