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


CHEMDIV-ZINC06782451

 MMsINC code: MMs01022431
Type: Ionized
Formula: C23H30FN4O2+
SMILES:   Fc1cc2N(CC(=O)NCCC[NH+]3CCCCC3CC)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C23H29FN4O2/c1-2-18-7-3-4-12-26(18)13-6-11-25-22(29)16-28-21-15-17(24)9-10-19(21)27-14-5-8-20(27)23(28)30/h5,8-10,14-15,18H,2-4,6-7,11-13,16H2,1H3,(H,25,29)/p+1/t18-/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)=43.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -3.74334  SlogP: 1.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340862  Sterimol/B1: 2.49576  Sterimol/B2: 3.37147  Sterimol/B3: 3.81563
  Sterimol/B4: 8.96296  Sterimol/L: 18.7164 
 
 Surface and Volume Properties
  Accessible surface: 705.089  Positive charged surface: 464.142  Negative charged surface: 240.947  Volume: 408.75
  Hydrophobic surface: 575.718  Hydrophilic surface: 129.371
 
 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:


MMs01022430
CHEMDIV-ZINC06782451