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


CHEMDIV-ZINC06811647

 MMsINC code: MMs01039388
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)CC
InChI:   InChI=1/C23H31NO2/c1-3-23(25,20-12-14-21(15-13-20)26-4-2)22(18-24-16-8-9-17-24)19-10-6-5-7-11-19/h5-7,10-15,22,25H,3-4,8-9,16-18H2,1-2H3/p+1/t22-,23-/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)=86.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.19228  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11418  Sterimol/B1: 2.42452  Sterimol/B2: 3.67317  Sterimol/B3: 4.69897
  Sterimol/B4: 10.7471  Sterimol/L: 17.012 
 
 Surface and Volume Properties
  Accessible surface: 654.976  Positive charged surface: 484.796  Negative charged surface: 170.18  Volume: 387.25
  Hydrophobic surface: 570.213  Hydrophilic surface: 84.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01039387
CHEMDIV-ZINC06811647