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


ENAMINE-ZINC07191814

 MMsINC code: MMs01724272
Type: Neutral
Formula: C20H32N3O3+
SMILES:   O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N1CC[NH+](CC1)CC
InChI:   InChI=1/C20H31N3O3/c1-4-16(3)18(19(24)23-13-11-22(5-2)12-14-23)21-20(25)26-15-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,21,25)/p+1/t16-,18+/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)=58.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.494 g/mol  logS: -3.26993  SlogP: 1.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695737  Sterimol/B1: 1.969  Sterimol/B2: 3.50957  Sterimol/B3: 4.59507
  Sterimol/B4: 9.05032  Sterimol/L: 20.2822 
 
 Surface and Volume Properties
  Accessible surface: 682.581  Positive charged surface: 492.888  Negative charged surface: 189.693  Volume: 383.375
  Hydrophobic surface: 527.641  Hydrophilic surface: 154.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01724273
ENAMINE-ZINC07191814