MMsINC Database Search


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MMsINC code: MMs00497634

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccc(-n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccccc2)cc1

InChI:

InChI=1/C20H16FN3O2/c1-22-16-12-24(15-10-8-14(21)9-11-15)18(13-6-4-3-5-7-13)17(16)19(25)23(2)20(22)26/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4043 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -4.57717	SlogP: 3.9252	Reactive groups: 0

Topological Properties
Globularity: 0.0641968	Sterimol/B1: 2.03103	Sterimol/B2: 3.05878	Sterimol/B3: 3.37564
Sterimol/B4: 9.11579	Sterimol/L: 14.4798

Surface and Volume Properties
Accessible surface: 562.206	Positive charged surface: 354.745	Negative charged surface: 207.461	Volume: 320.25
Hydrophobic surface: 487.861	Hydrophilic surface: 74.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.