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


ASINEX-ZINC03454503

 MMsINC code: MMs00288784
Type: Ionized
Formula: C14H23N2O+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCCC1)CN
InChI:   InChI=1/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3/p+1/t14-/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)=51.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.72783  SlogP: 0.8593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155663  Sterimol/B1: 3.28065  Sterimol/B2: 3.43989  Sterimol/B3: 4.50916
  Sterimol/B4: 5.7691  Sterimol/L: 14.2319 
 
 Surface and Volume Properties
  Accessible surface: 486.623  Positive charged surface: 397.669  Negative charged surface: 88.9545  Volume: 258.375
  Hydrophobic surface: 410.763  Hydrophilic surface: 75.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00288783
ASINEX-ZINC03454503