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


MICROSOURCE-ZINC01615577

 MMsINC code: MMs02187848
Type: Ionized
Formula: C22H30NO2+
SMILES:   OC(CC1[NH+](C)C(CCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22-/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)=53.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -3.75245  SlogP: 2.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1103  Sterimol/B1: 2.24983  Sterimol/B2: 5.34267  Sterimol/B3: 5.45432
  Sterimol/B4: 6.3063  Sterimol/L: 16.8104 
 
 Surface and Volume Properties
  Accessible surface: 634.147  Positive charged surface: 434.994  Negative charged surface: 199.152  Volume: 366
  Hydrophobic surface: 559.513  Hydrophilic surface: 74.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02187847
MICROSOURCE-ZINC01615577