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


CHEMDIV-ZINC02942881

 MMsINC code: MMs00895817
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCN(CC1)CCNC(=O)C1=NN(C(=O)c2c1cccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C23H26N4O4/c1-2-31-18-9-7-17(8-10-18)27-23(29)20-6-4-3-5-19(20)21(25-27)22(28)24-11-12-26-13-15-30-16-14-26/h3-10H,2,11-16H2,1H3,(H,24,28)

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)=154.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.64885  SlogP: 1.8982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341691  Sterimol/B1: 2.30399  Sterimol/B2: 2.85789  Sterimol/B3: 3.60721
  Sterimol/B4: 13.9215  Sterimol/L: 17.7922 
 
 Surface and Volume Properties
  Accessible surface: 731.541  Positive charged surface: 525.145  Negative charged surface: 206.396  Volume: 403.375
  Hydrophobic surface: 605.986  Hydrophilic surface: 125.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00895818
CHEMDIV-ZINC02942881