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


NCID-ZINC04783087

 MMsINC code: MMs02405549
Type: Ionized
Formula: C23H32NO3+
SMILES:   O1CC[NH+](CC1)Cc1cc2C3C(C4CCC(=O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C23H31NO3/c1-23-7-6-17-18(20(23)4-5-22(23)26)3-2-15-13-21(25)16(12-19(15)17)14-24-8-10-27-11-9-24/h12-13,17-18,20,25H,2-11,14H2,1H3/p+1/t17-,18+,20-,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)=87.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.25112  SlogP: 2.49887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704968  Sterimol/B1: 2.73225  Sterimol/B2: 2.98059  Sterimol/B3: 5.30061
  Sterimol/B4: 6.89291  Sterimol/L: 18.139 
 
 Surface and Volume Properties
  Accessible surface: 623.784  Positive charged surface: 491.401  Negative charged surface: 132.383  Volume: 377.5
  Hydrophobic surface: 510.745  Hydrophilic surface: 113.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02405548
NCID-ZINC04783087