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


PUBCHEM-ZINC06419748

 MMsINC code: MMs03721181
Type: Neutral
Formula: C22H31N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCCCCC)N(C)C(=O)NC2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H31N5O4/c1-4-5-6-7-12-23-21-24-19-18(20(29)25-22(30)26(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,4-7,12-14H2,1-3H3,(H,23,24)(H,25,29,30)/t16-/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)=10.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -5.38326  SlogP: 3.18962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433494  Sterimol/B1: 1.969  Sterimol/B2: 3.46471  Sterimol/B3: 4.13368
  Sterimol/B4: 14.7611  Sterimol/L: 19.1068 
 
 Surface and Volume Properties
  Accessible surface: 779.96  Positive charged surface: 565.735  Negative charged surface: 214.225  Volume: 419.75
  Hydrophobic surface: 578.792  Hydrophilic surface: 201.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.