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


PUBCHEM-ZINC03838423

 MMsINC code: MMs03077565
Type: Neutral
Formula: C23H39N5O4
SMILES:   O=C(N1CCCC1C(=O)N)C1N(CC(NC(=O)NC2CCCCC2)C1)C(=O)CC(C)(C)C
InChI:   InChI=1/C23H39N5O4/c1-23(2,3)13-19(29)28-14-16(26-22(32)25-15-8-5-4-6-9-15)12-18(28)21(31)27-11-7-10-17(27)20(24)30/h15-18H,4-14H2,1-3H3,(H2,24,30)(H2,25,26,32)/t16-,17+,18-/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)=89.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.596 g/mol  logS: -4.14497  SlogP: 1.5003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699189  Sterimol/B1: 3.93499  Sterimol/B2: 3.96657  Sterimol/B3: 4.56863
  Sterimol/B4: 10.23  Sterimol/L: 18.5942 
 
 Surface and Volume Properties
  Accessible surface: 769.288  Positive charged surface: 596.833  Negative charged surface: 172.455  Volume: 445.375
  Hydrophobic surface: 556.735  Hydrophilic surface: 212.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.