MMsINC Database Search


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MMsINC code: MMs01551381

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H16FNO/c1-19(2)16-10-6-14(7-11-16)17(20)12-5-13-3-8-15(18)9-4-13/h3-12H,1-2H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8651 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -4.1859	SlogP: 3.7878	Reactive groups: 1

Topological Properties
Globularity: 0.0045829	Sterimol/B1: 2.3753	Sterimol/B2: 2.515	Sterimol/B3: 4.24144
Sterimol/B4: 4.74173	Sterimol/L: 17.2098

Surface and Volume Properties
Accessible surface: 520.247	Positive charged surface: 303.159	Negative charged surface: 217.087	Volume: 272
Hydrophobic surface: 485.693	Hydrophilic surface: 34.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.