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CHEMBLOCK-ZINC04785248

MMsINC code: MMs00580225

Type: Ionized
Formula: C₂₄H₂₇FN₃O₃+

SMILES:

Fc1ccc(cc1)C(=O)NC1CC[NH+](CC1)C1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C24H26FN3O3/c25-19-8-6-18(7-9-19)23(30)26-20-11-13-27(14-12-20)21-16-22(29)28(24(21)31)15-10-17-4-2-1-3-5-17/h1-9,20-21H,10-16H2,(H,26,30)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.496 g/mol	logS: -4.56589	SlogP: 0.97297	Reactive groups: 0

Topological Properties
Globularity: 0.0443183	Sterimol/B1: 2.47265	Sterimol/B2: 3.68401	Sterimol/B3: 4.02927
Sterimol/B4: 7.71202	Sterimol/L: 22.8618

Surface and Volume Properties
Accessible surface: 722.293	Positive charged surface: 443.515	Negative charged surface: 278.778	Volume: 409.5
Hydrophobic surface: 605.325	Hydrophilic surface: 116.968

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:

MMs00580224
CHEMBLOCK-ZINC04785248