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


ASINEX-ZINC00191007

 MMsINC code: MMs00088730
Type: Neutral
Formula: C21H32N2O2
SMILES:   Oc1ccccc1C(NC1CCCCC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H32N2O2/c24-20-14-8-7-13-18(20)19(22-16-9-3-1-4-10-16)15-21(25)23-17-11-5-2-6-12-17/h7-8,13-14,16-17,19,22,24H,1-6,9-12,15H2,(H,23,25)/t19-/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)=49.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -3.7602  SlogP: 4.2901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773064  Sterimol/B1: 2.43115  Sterimol/B2: 3.13422  Sterimol/B3: 5.59995
  Sterimol/B4: 8.85072  Sterimol/L: 15.6879 
 
 Surface and Volume Properties
  Accessible surface: 634.155  Positive charged surface: 476.259  Negative charged surface: 157.896  Volume: 364.375
  Hydrophobic surface: 558.14  Hydrophilic surface: 76.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00088731
ASINEX-ZINC00191007