MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC06602924

MMsINC code: MMs01684160

Type: Ionized
Formula: C₂₃H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H23FN2O2/c24-19-10-8-18(9-11-19)22(26-12-14-28-15-13-26)16-25-23(27)21-7-3-5-17-4-1-2-6-20(17)21/h1-11,22H,12-16H2,(H,25,27)/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1716 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.455 g/mol	logS: -5.63675	SlogP: 2.4606	Reactive groups: 0

Topological Properties
Globularity: 0.141015	Sterimol/B1: 2.83866	Sterimol/B2: 4.15358	Sterimol/B3: 5.03443
Sterimol/B4: 7.68249	Sterimol/L: 16.9738

Surface and Volume Properties
Accessible surface: 633.008	Positive charged surface: 399.168	Negative charged surface: 223.93	Volume: 373.375
Hydrophobic surface: 589.314	Hydrophilic surface: 43.694

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:

MMs01684159
ENAMINE-ZINC06602924