MMsINC Database Search


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MMsINC code: MMs00105097

Type: Neutral
Formula: C₁₉H₂₁FN₂O

SMILES:

Fc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C19H21FN2O/c1-15-5-2-3-6-17(15)14-21-9-11-22(12-10-21)19(23)16-7-4-8-18(20)13-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9571 kcal/mol

Physical Properties
Molecular Weight: 312.388 g/mol	logS: -4.00855	SlogP: 3.35852	Reactive groups: 0

Topological Properties
Globularity: 0.103774	Sterimol/B1: 2.25927	Sterimol/B2: 3.80727	Sterimol/B3: 5.00504
Sterimol/B4: 6.0249	Sterimol/L: 14.747

Surface and Volume Properties
Accessible surface: 555.099	Positive charged surface: 342.18	Negative charged surface: 212.92	Volume: 311.125
Hydrophobic surface: 516.616	Hydrophilic surface: 38.483

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

MMs00105098
ASINEX-ZINC00273089