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


CHEMDIV-ZINC06877533

 MMsINC code: MMs01052954
Type: Neutral
Formula: C22H30N4O4
SMILES:   O1CCN(CC1)CCNC(=O)c1ccc(cc1)CN1CC(=O)N2C(CCCC2)C1=O
InChI:   InChI=1/C22H30N4O4/c27-20-16-25(22(29)19-3-1-2-9-26(19)20)15-17-4-6-18(7-5-17)21(28)23-8-10-24-11-13-30-14-12-24/h4-7,19H,1-3,8-16H2,(H,23,28)/t19-/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)=127.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -2.73009  SlogP: 0.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043376  Sterimol/B1: 2.66018  Sterimol/B2: 3.41852  Sterimol/B3: 5.2205
  Sterimol/B4: 6.51926  Sterimol/L: 22.1102 
 
 Surface and Volume Properties
  Accessible surface: 706.174  Positive charged surface: 537.393  Negative charged surface: 168.781  Volume: 401
  Hydrophobic surface: 572.533  Hydrophilic surface: 133.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01052955
CHEMDIV-ZINC06877533