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


ENAMINE-ZINC05210975

 MMsINC code: MMs01597428
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H27N3O3/c1-14-9-7-8-12-18(14)22-19(25)13-27-21(26)20-15(2)23-24(16(20)3)17-10-5-4-6-11-17/h4-6,10-11,14,18H,7-9,12-13H2,1-3H3,(H,22,25)/t14-,18+/m1/s1

Download   format file 
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)=87.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.39278  SlogP: 3.34084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497646  Sterimol/B1: 2.25733  Sterimol/B2: 3.59541  Sterimol/B3: 4.65711
  Sterimol/B4: 8.22852  Sterimol/L: 19.6052 
 
 Surface and Volume Properties
  Accessible surface: 679.881  Positive charged surface: 428.209  Negative charged surface: 251.671  Volume: 367.875
  Hydrophobic surface: 578.007  Hydrophilic surface: 101.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.