MMsINC Database Search


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MMsINC code: MMs02088456

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C19H16FN3O2/c1-2-25-18-10-9-17(22-23-18)13-5-4-8-16(12-13)21-19(24)14-6-3-7-15(20)11-14/h3-12H,2H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1315 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -5.46856	SlogP: 3.9337	Reactive groups: 0

Topological Properties
Globularity: 0.0170398	Sterimol/B1: 2.67641	Sterimol/B2: 2.70979	Sterimol/B3: 3.12066
Sterimol/B4: 9.3292	Sterimol/L: 17.7786

Surface and Volume Properties
Accessible surface: 608.645	Positive charged surface: 329.284	Negative charged surface: 273.692	Volume: 314.625
Hydrophobic surface: 495.169	Hydrophilic surface: 113.476

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.