MMsINC Database Search


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MMsINC code: MMs01616629

Type: Neutral
Formula: C₁₉H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O

InChI:

InChI=1/C19H15FN2O3/c1-2-9-22-18(24)15-8-5-13(10-16(15)19(22)25)17(23)21-11-12-3-6-14(20)7-4-12/h2-8,10H,1,9,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6955 kcal/mol

Physical Properties
Molecular Weight: 338.338 g/mol	logS: -4.63997	SlogP: 2.8041	Reactive groups: 0

Topological Properties
Globularity: 0.0410183	Sterimol/B1: 2.76403	Sterimol/B2: 3.85998	Sterimol/B3: 4.61824
Sterimol/B4: 4.79809	Sterimol/L: 19.1805

Surface and Volume Properties
Accessible surface: 596.132	Positive charged surface: 312.332	Negative charged surface: 283.8	Volume: 308.75
Hydrophobic surface: 414.865	Hydrophilic surface: 181.267

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.