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


CHEMDIV-ZINC03038965

 MMsINC code: MMs00906556
Type: Neutral
Formula: C21H29FN2O2
SMILES:   Fc1ccccc1C1N(C(CC)C)C(=O)CN(C1=O)C1CCCCCC1
InChI:   InChI=1/C21H29FN2O2/c1-3-15(2)24-19(25)14-23(16-10-6-4-5-7-11-16)21(26)20(24)17-12-8-9-13-18(17)22/h8-9,12-13,15-16,20H,3-7,10-11,14H2,1-2H3/t15-,20-/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)=130.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.473 g/mol  logS: -4.77797  SlogP: 4.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138534  Sterimol/B1: 2.17738  Sterimol/B2: 3.53881  Sterimol/B3: 4.86406
  Sterimol/B4: 9.85205  Sterimol/L: 14.3898 
 
 Surface and Volume Properties
  Accessible surface: 585.56  Positive charged surface: 387.168  Negative charged surface: 198.392  Volume: 354.875
  Hydrophobic surface: 505.383  Hydrophilic surface: 80.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.