MMsINC Database Search


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MMsINC code: MMs00398689

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCCC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H18FN3O2/c20-14-10-8-13(9-11-14)12-21-18(24)7-3-6-17-22-16-5-2-1-4-15(16)19(25)23-17/h1-2,4-5,8-11H,3,6-7,12H2,(H,21,24)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.265 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.39251	SlogP: 3.3522	Reactive groups: 0

Topological Properties
Globularity: 0.0267705	Sterimol/B1: 3.42936	Sterimol/B2: 3.61822	Sterimol/B3: 3.62102
Sterimol/B4: 5.92826	Sterimol/L: 20.3942

Surface and Volume Properties
Accessible surface: 620.965	Positive charged surface: 376.267	Negative charged surface: 244.698	Volume: 319.125
Hydrophobic surface: 489.299	Hydrophilic surface: 131.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.