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


ANALYTICONDISCOVERY-ZINC05415528

 MMsINC code: MMs00037296
Type: Neutral
Formula: C21H33N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C21H33N3O3/c1-5-17-14-24(21(26)23-15(2)3)11-10-18(17)12-20(25)22-13-16-6-8-19(27-4)9-7-16/h6-9,15,17-18H,5,10-14H2,1-4H3,(H,22,25)(H,23,26)/t17-,18-/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)=46.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -3.37123  SlogP: 3.434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735993  Sterimol/B1: 2.46749  Sterimol/B2: 2.50198  Sterimol/B3: 6.28576
  Sterimol/B4: 7.48097  Sterimol/L: 21.0097 
 
 Surface and Volume Properties
  Accessible surface: 698.12  Positive charged surface: 522.579  Negative charged surface: 175.541  Volume: 386.25
  Hydrophobic surface: 558.27  Hydrophilic surface: 139.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.