MMsINC Database Search


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MMsINC code: MMs00673050

Type: Neutral
Formula: C₂₁H₁₈FN₃O₄

SMILES:

Fc1ccc(N2C(=O)\C(=C\c3ccc(N4CCOCC4)cc3)\C(=O)NC2=O)cc1

InChI:

InChI=1/C21H18FN3O4/c22-15-3-7-17(8-4-15)25-20(27)18(19(26)23-21(25)28)13-14-1-5-16(6-2-14)24-9-11-29-12-10-24/h1-8,13H,9-12H2,(H,23,26,28)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.867 kcal/mol

Physical Properties
Molecular Weight: 395.39 g/mol	logS: -5.04284	SlogP: 2.3287	Reactive groups: 0

Topological Properties
Globularity: 0.0414905	Sterimol/B1: 3.01151	Sterimol/B2: 3.15254	Sterimol/B3: 4.29443
Sterimol/B4: 4.86881	Sterimol/L: 20.0751

Surface and Volume Properties
Accessible surface: 623.245	Positive charged surface: 388.58	Negative charged surface: 234.664	Volume: 348.125
Hydrophobic surface: 478.302	Hydrophilic surface: 144.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.