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


PUBCHEM-ZINC06246533

 MMsINC code: MMs03636228
Type: Neutral
Formula: C22H31N3O3
SMILES:   O(C(=O)C1C(NC(=O)NC1=C)c1ccc(N(CC)CC)cc1)C1CCCCC1
InChI:   InChI=1/C22H31N3O3/c1-4-25(5-2)17-13-11-16(12-14-17)20-19(15(3)23-22(27)24-20)21(26)28-18-9-7-6-8-10-18/h11-14,18-20H,3-10H2,1-2H3,(H2,23,24,27)/t19-,20-/m0/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)=61.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.30047  SlogP: 3.988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202586  Sterimol/B1: 2.31356  Sterimol/B2: 4.88013  Sterimol/B3: 6.73679
  Sterimol/B4: 7.30668  Sterimol/L: 14.5229 
 
 Surface and Volume Properties
  Accessible surface: 638.634  Positive charged surface: 445.835  Negative charged surface: 192.799  Volume: 387.5
  Hydrophobic surface: 443.759  Hydrophilic surface: 194.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.