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


ASINEX-ZINC04981887

 MMsINC code: MMs00421429
Type: Neutral
Formula: C21H32N4O3
SMILES:   O1CCN(CC1)CCNC(=O)C1(NC(=O)Nc2ccccc2C)CCCCC1
InChI:   InChI=1/C21H32N4O3/c1-17-7-3-4-8-18(17)23-20(27)24-21(9-5-2-6-10-21)19(26)22-11-12-25-13-15-28-16-14-25/h3-4,7-8H,2,5-6,9-16H2,1H3,(H,22,26)(H2,23,24,27)

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)=96.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -3.42174  SlogP: 2.26782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947523  Sterimol/B1: 2.44266  Sterimol/B2: 4.5494  Sterimol/B3: 5.44963
  Sterimol/B4: 9.21474  Sterimol/L: 16.1436 
 
 Surface and Volume Properties
  Accessible surface: 688.398  Positive charged surface: 521.151  Negative charged surface: 167.247  Volume: 388.125
  Hydrophobic surface: 620.828  Hydrophilic surface: 67.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00421430
ASINEX-ZINC04981887