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


PUBCHEM-ZINC04425633

 MMsINC code: MMs03121056
Type: Neutral
Formula: C21H40N4O3
SMILES:   O=C(N1CC(N(CC1)C(=O)CCCC)C)C(NC(=O)CCCCCN)C(C)C
InChI:   InChI=1/C21H40N4O3/c1-5-6-11-19(27)25-14-13-24(15-17(25)4)21(28)20(16(2)3)23-18(26)10-8-7-9-12-22/h16-17,20H,5-15,22H2,1-4H3,(H,23,26)/t17-,20-/m1/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)=108.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.576 g/mol  logS: -2.52123  SlogP: 1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768192  Sterimol/B1: 2.27667  Sterimol/B2: 4.7113  Sterimol/B3: 5.28376
  Sterimol/B4: 7.46961  Sterimol/L: 22.9229 
 
 Surface and Volume Properties
  Accessible surface: 749.744  Positive charged surface: 594.283  Negative charged surface: 155.462  Volume: 414.625
  Hydrophobic surface: 536.347  Hydrophilic surface: 213.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03121057
PUBCHEM-ZINC04425633