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


ASINEX-ZINC02875499

 MMsINC code: MMs00279991
Type: Ionized
Formula: C18H24N3O3+
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C18H23N3O3/c1-14-3-5-15(6-4-14)17-13-16(20-24-17)18(22)19-7-2-8-21-9-11-23-12-10-21/h3-6,13H,2,7-12H2,1H3,(H,19,22)/p+1

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)=60.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -3.56613  SlogP: 0.68502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312646  Sterimol/B1: 3.10927  Sterimol/B2: 3.90631  Sterimol/B3: 3.96911
  Sterimol/B4: 5.47185  Sterimol/L: 21.3909 
 
 Surface and Volume Properties
  Accessible surface: 632.202  Positive charged surface: 450.885  Negative charged surface: 181.318  Volume: 330.625
  Hydrophobic surface: 515.297  Hydrophilic surface: 116.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00279990
ASINEX-ZINC02875499