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


IBS-ZINC02100549

 MMsINC code: MMs01784900
Type: Ionized
Formula: C21H28N3O3+
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C[NH+]1CCCCCC1)C
InChI:   InChI=1/C21H27N3O3/c1-27-21(26)19-12-16-15-8-4-5-9-17(15)22-18(16)13-24(19)20(25)14-23-10-6-2-3-7-11-23/h4-5,8-9,19,22H,2-3,6-7,10-14H2,1H3/p+1/t19-/m1/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)=79.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.2893  SlogP: 1.31947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809696  Sterimol/B1: 2.40049  Sterimol/B2: 3.73149  Sterimol/B3: 4.07982
  Sterimol/B4: 9.20415  Sterimol/L: 17.2426 
 
 Surface and Volume Properties
  Accessible surface: 631.534  Positive charged surface: 470.067  Negative charged surface: 155.546  Volume: 367.875
  Hydrophobic surface: 532.707  Hydrophilic surface: 98.827
 
 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:


MMs01784899
IBS-ZINC02100549