MMsINC Database Search


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MMsINC code: MMs01653540

Type: Neutral
Formula: C₁₉H₁₇FN₂O

SMILES:

Fc1ccccc1NC(C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H17FN2O/c1-13(21-18-11-5-4-10-16(18)20)19(23)22-17-12-6-8-14-7-2-3-9-15(14)17/h2-13,21H,1H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.249 kcal/mol

Physical Properties
Molecular Weight: 308.356 g/mol	logS: -5.67784	SlogP: 4.418	Reactive groups: 0

Topological Properties
Globularity: 0.0408652	Sterimol/B1: 2.03549	Sterimol/B2: 4.55286	Sterimol/B3: 4.90047
Sterimol/B4: 5.45828	Sterimol/L: 17.0281

Surface and Volume Properties
Accessible surface: 554.467	Positive charged surface: 296.989	Negative charged surface: 247.428	Volume: 297.75
Hydrophobic surface: 499.556	Hydrophilic surface: 54.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.