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


ENAMINE-ZINC03606061

 MMsINC code: MMs01522496
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC(CCc2ccccc2)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C21H29N3O3/c1-15-8-6-7-13-21(15)19(26)24(20(27)23-21)14-18(25)22-16(2)11-12-17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,16+,21-/m1/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)=43.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.23832  SlogP: 2.62457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936714  Sterimol/B1: 2.05797  Sterimol/B2: 4.42779  Sterimol/B3: 5.44341
  Sterimol/B4: 6.67681  Sterimol/L: 17.907 
 
 Surface and Volume Properties
  Accessible surface: 657.15  Positive charged surface: 437.421  Negative charged surface: 219.729  Volume: 371.75
  Hydrophobic surface: 513.289  Hydrophilic surface: 143.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.