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


CHEMDIV-ZINC07000407

 MMsINC code: MMs01069285
Type: Ionized
Formula: C21H27F2N4O+
SMILES:   Fc1cc(F)ccc1-n1ncc(C(=O)NC2CCCCC2)c1C1CC[NH2+]CC1
InChI:   InChI=1/C21H26F2N4O/c22-15-6-7-19(18(23)12-15)27-20(14-8-10-24-11-9-14)17(13-25-27)21(28)26-16-4-2-1-3-5-16/h6-7,12-14,16,24H,1-5,8-11H2,(H,26,28)/p+1

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)=34.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.47 g/mol  logS: -4.10346  SlogP: 2.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889669  Sterimol/B1: 2.37541  Sterimol/B2: 4.14663  Sterimol/B3: 5.42041
  Sterimol/B4: 6.00711  Sterimol/L: 18.18 
 
 Surface and Volume Properties
  Accessible surface: 642.951  Positive charged surface: 470.214  Negative charged surface: 172.737  Volume: 367.75
  Hydrophobic surface: 577.906  Hydrophilic surface: 65.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01069284
CHEMDIV-ZINC07000407