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


ENAMINE-ZINC03171293

 MMsINC code: MMs01294290
Type: Neutral
Formula: C22H32N3O4+
SMILES:   OC(C(NC=1CC(CC(=[N+]2CCCCC2)C=1)(C)C)CO)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C22H31N3O4/c1-22(2)13-17(12-19(14-22)24-10-4-3-5-11-24)23-20(15-26)21(27)16-6-8-18(9-7-16)25(28)29/h6-9,12,20-21,26-27H,3-5,10-11,13-15H2,1-2H3/p+1/t20-,21+/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)=161.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.27668  SlogP: 3.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335107  Sterimol/B1: 2.42651  Sterimol/B2: 3.99446  Sterimol/B3: 7.64438
  Sterimol/B4: 9.53272  Sterimol/L: 14.0362 
 
 Surface and Volume Properties
  Accessible surface: 672.764  Positive charged surface: 447.991  Negative charged surface: 224.773  Volume: 397.375
  Hydrophobic surface: 472.826  Hydrophilic surface: 199.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.