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


IFLAB-ZINC04062840

 MMsINC code: MMs02011442
Type: Ionized
Formula: C22H29FN5O2+
SMILES:   Fc1ccc(cc1)CNC(=O)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1
InChI:   InChI=1/C22H28FN5O2/c1-2-27-10-12-28(13-11-27)20(18-4-3-9-24-15-18)16-26-22(30)21(29)25-14-17-5-7-19(23)8-6-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,25,29)(H,26,30)/p+1/t20-/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)=91.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -2.75576  SlogP: 0.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622973  Sterimol/B1: 1.97527  Sterimol/B2: 3.51589  Sterimol/B3: 4.26887
  Sterimol/B4: 10.9721  Sterimol/L: 19.5405 
 
 Surface and Volume Properties
  Accessible surface: 719.718  Positive charged surface: 512.333  Negative charged surface: 207.384  Volume: 408.625
  Hydrophobic surface: 564.798  Hydrophilic surface: 154.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02011441
IFLAB-ZINC04062840