MMsINC Database Search


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MMsINC code: MMs02707266

Type: Neutral
Formula: C₂₁H₁₈FNO

SMILES:

Fc1cc(ccc1)C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18FNO/c1-15(23-21(24)19-8-5-9-20(22)14-19)16-10-12-18(13-11-16)17-6-3-2-4-7-17/h2-15H,1H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1821 kcal/mol

Physical Properties
Molecular Weight: 319.379 g/mol	logS: -6.34748	SlogP: 5.0792	Reactive groups: 0

Topological Properties
Globularity: 0.0460312	Sterimol/B1: 2.29746	Sterimol/B2: 2.3048	Sterimol/B3: 4.65024
Sterimol/B4: 7.75325	Sterimol/L: 18.2891

Surface and Volume Properties
Accessible surface: 594.679	Positive charged surface: 287.969	Negative charged surface: 295.572	Volume: 317.125
Hydrophobic surface: 540.406	Hydrophilic surface: 54.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.