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


IFLAB-ZINC04330574

 MMsINC code: MMs02042426
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C(NC1CCCCC1)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H34N4O2/c1-25(2)19-12-10-17(11-13-19)20(26-14-6-7-15-26)16-23-21(27)22(28)24-18-8-4-3-5-9-18/h10-13,18,20H,3-9,14-16H2,1-2H3,(H,23,27)(H,24,28)/t20-/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)=106.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -3.5524  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510008  Sterimol/B1: 2.54485  Sterimol/B2: 2.88987  Sterimol/B3: 4.83838
  Sterimol/B4: 8.30729  Sterimol/L: 21.1291 
 
 Surface and Volume Properties
  Accessible surface: 707.157  Positive charged surface: 564.687  Negative charged surface: 142.47  Volume: 401.25
  Hydrophobic surface: 624.854  Hydrophilic surface: 82.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02042427
IFLAB-ZINC04330574