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MMsINC code: MMs00098091

Type: Tautomer
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc(ccc1)C1N(CCN2CCNCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-3-2-4-14(19)11-13)22(18(25)17(15)24)10-9-21-7-5-20-6-8-21/h2-4,11,15-16,20H,5-10H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5255 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.10905	SlogP: 0.484	Reactive groups: 0

Topological Properties
Globularity: 0.144138	Sterimol/B1: 3.68744	Sterimol/B2: 3.99584	Sterimol/B3: 4.99927
Sterimol/B4: 5.90497	Sterimol/L: 14.7623

Surface and Volume Properties
Accessible surface: 547.17	Positive charged surface: 370.136	Negative charged surface: 177.034	Volume: 321.875
Hydrophobic surface: 407.574	Hydrophilic surface: 139.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00098089
ASINEX-ZINC00244284