MMsINC Database Search


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MMsINC code: MMs01210514

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O₃

SMILES:

Clc1cc2N(CC(=O)NCCC)C(=O)N(c3ccccc3F)C(=O)c2cc1

InChI:

InChI=1/C19H17ClFN3O3/c1-2-9-22-17(25)11-23-16-10-12(20)7-8-13(16)18(26)24(19(23)27)15-6-4-3-5-14(15)21/h3-8,10H,2,9,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8373 kcal/mol

Physical Properties
Molecular Weight: 389.814 g/mol	logS: -5.2806	SlogP: 3.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0790354	Sterimol/B1: 2.85082	Sterimol/B2: 3.4738	Sterimol/B3: 4.37263
Sterimol/B4: 9.36813	Sterimol/L: 16.3443

Surface and Volume Properties
Accessible surface: 632.818	Positive charged surface: 335.227	Negative charged surface: 297.592	Volume: 340.875
Hydrophobic surface: 515.157	Hydrophilic surface: 117.661

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