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


CHEMDIV-ZINC03670343

 MMsINC code: MMs00916533
Type: Neutral
Formula: C22H26N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C22H26N4O3/c27-20(23-13-8-16-25-14-6-7-15-25)22(29)18-11-4-5-12-19(18)24-21(28)26(22)17-9-2-1-3-10-17/h1-5,9-12,29H,6-8,13-16H2,(H,23,27)(H,24,28)/t22-/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)=85.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -3.94649  SlogP: 2.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120787  Sterimol/B1: 2.54168  Sterimol/B2: 4.01084  Sterimol/B3: 4.63704
  Sterimol/B4: 11.6556  Sterimol/L: 15.4251 
 
 Surface and Volume Properties
  Accessible surface: 668.285  Positive charged surface: 445.358  Negative charged surface: 222.927  Volume: 382
  Hydrophobic surface: 553.584  Hydrophilic surface: 114.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00916534
CHEMDIV-ZINC03670343