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


IFLAB-ZINC04163379

 MMsINC code: MMs02023403
Type: Ionized
Formula: C19H26N3O2+
SMILES:   O=C(C(=O)NCCC[NH+]1CCCCC1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H25N3O2/c1-14-7-4-5-11-22(14)12-6-10-20-19(24)18(23)16-13-21-17-9-3-2-8-15(16)17/h2-3,8-9,13-14,21H,4-7,10-12H2,1H3,(H,20,24)/p+1/t14-/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)=49.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -3.30889  SlogP: 1.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519607  Sterimol/B1: 2.11737  Sterimol/B2: 3.65729  Sterimol/B3: 4.26532
  Sterimol/B4: 6.68534  Sterimol/L: 19.6531 
 
 Surface and Volume Properties
  Accessible surface: 631.697  Positive charged surface: 434.774  Negative charged surface: 190.44  Volume: 339
  Hydrophobic surface: 478.509  Hydrophilic surface: 153.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02023402
IFLAB-ZINC04163379