MMsINC Database Search


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MMsINC code: MMs03212268

Type: Neutral
Formula: C₁₆H₁₆FN

SMILES:

Fc1ccccc1\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16FN/c1-18(2)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17/h3-12H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9 kcal/mol

Physical Properties
Molecular Weight: 241.309 g/mol	logS: -4.168	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.00534545	Sterimol/B1: 2.51339	Sterimol/B2: 2.51589	Sterimol/B3: 2.98578
Sterimol/B4: 5.12855	Sterimol/L: 16.479

Surface and Volume Properties
Accessible surface: 488.38	Positive charged surface: 299.513	Negative charged surface: 188.867	Volume: 253
Hydrophobic surface: 487.916	Hydrophilic surface: 0.464

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