MMsINC Database Search


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MMsINC code: MMs01186527

Type: Neutral
Formula: C₂₃H₁₇F₂N₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc2cc(n(c2cc1)Cc1cc(F)ccc1)C(=O)N

InChI:

InChI=1/C23H17F2N3O2/c24-17-5-1-3-14(9-17)13-28-20-8-7-19(11-16(20)12-21(28)22(26)29)27-23(30)15-4-2-6-18(25)10-15/h1-12H,13H2,(H2,26,29)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.292 kcal/mol

Physical Properties
Molecular Weight: 405.404 g/mol	logS: -6.30168	SlogP: 4.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0581627	Sterimol/B1: 2.59508	Sterimol/B2: 4.44104	Sterimol/B3: 5.08267
Sterimol/B4: 7.1022	Sterimol/L: 18.2764

Surface and Volume Properties
Accessible surface: 640.71	Positive charged surface: 309.415	Negative charged surface: 325.607	Volume: 358.625
Hydrophobic surface: 507.248	Hydrophilic surface: 133.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.