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


CHEMDIV-ZINC03670162

 MMsINC code: MMs00916423
Type: Neutral
Formula: C22H26N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C22H26N4O3/c1-2-25-14-8-11-17(25)15-23-20(27)22(29)18-12-6-7-13-19(18)24-21(28)26(22)16-9-4-3-5-10-16/h3-7,9-10,12-13,17,29H,2,8,11,14-15H2,1H3,(H,23,27)(H,24,28)/t17-,22+/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)=109.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.07193  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182605  Sterimol/B1: 3.00231  Sterimol/B2: 5.29346  Sterimol/B3: 5.48387
  Sterimol/B4: 8.82294  Sterimol/L: 13.317 
 
 Surface and Volume Properties
  Accessible surface: 640.706  Positive charged surface: 412.469  Negative charged surface: 228.237  Volume: 378.625
  Hydrophobic surface: 512.279  Hydrophilic surface: 128.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00916424
CHEMDIV-ZINC03670162