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


ASINEX-ZINC04177786

 MMsINC code: MMs00315390
Type: Ionized
Formula: C21H32N3O4+
SMILES:   O(CC(O)CN1CC[NH+](CC1)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H31N3O4/c1-5-27-21(26)20-15(2)23(4)19-7-6-17(12-18(19)20)28-14-16(25)13-24-10-8-22(3)9-11-24/h6-7,12,16,25H,5,8-11,13-14H2,1-4H3/p+1/t16-/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)=95.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -2.35919  SlogP: 0.59262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162419  Sterimol/B1: 2.54206  Sterimol/B2: 2.92691  Sterimol/B3: 3.87684
  Sterimol/B4: 9.11643  Sterimol/L: 21.4011 
 
 Surface and Volume Properties
  Accessible surface: 720.016  Positive charged surface: 565.488  Negative charged surface: 149.114  Volume: 395.25
  Hydrophobic surface: 571.832  Hydrophilic surface: 148.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00315389
ASINEX-ZINC04177786