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ENAMINE-ZINC06510547

MMsINC code: MMs01667057

Type: Ionized
Formula: C₂₂H₂₃FN₃O₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H22FN3O2/c23-18-8-5-17(6-9-18)21(26-11-13-28-14-12-26)15-24-22(27)20-10-7-16-3-1-2-4-19(16)25-20/h1-10,21H,11-15H2,(H,24,27)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6178 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -4.50033	SlogP: 1.8556	Reactive groups: 0

Topological Properties
Globularity: 0.0733176	Sterimol/B1: 3.60619	Sterimol/B2: 3.7366	Sterimol/B3: 3.82714
Sterimol/B4: 6.40162	Sterimol/L: 18.1796

Surface and Volume Properties
Accessible surface: 627.674	Positive charged surface: 409.885	Negative charged surface: 212.337	Volume: 366.75
Hydrophobic surface: 559.688	Hydrophilic surface: 67.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01667056
ENAMINE-ZINC06510547