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


ANALYTICONDISCOVERY-ZINC05434175

MMsINC code: MMs00038074

Type: Neutral
Formula: C20H29N3O2
SMILES:   OCCNC(=O)CC1CCN(CC1CC)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H29N3O2/c1-2-15-13-23(9-7-16(15)11-20(25)21-8-10-24)14-17-12-22-19-6-4-3-5-18(17)19/h3-6,12,15-16,22,24H,2,7-11,13-14H2,1H3,(H,21,25)/t15-,16-/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)=65.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -2.74388  SlogP: 2.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734552  Sterimol/B1: 2.32926  Sterimol/B2: 3.35312  Sterimol/B3: 4.06234
  Sterimol/B4: 9.68872  Sterimol/L: 18.2631 
 
 Surface and Volume Properties
  Accessible surface: 638.528  Positive charged surface: 462.837  Negative charged surface: 171.945  Volume: 351.375
  Hydrophobic surface: 478.089  Hydrophilic surface: 160.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00038075
ANALYTICONDISCOVERY-ZINC05434175