MMsINC Database Search


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MMsINC code: MMs03212262

Type: Neutral
Formula: C₁₆H₁₆FN

SMILES:

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

InChI:

InChI=1/C16H16FN/c1-18(2)16-11-7-14(8-12-16)4-3-13-5-9-15(17)10-6-13/h3-12H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3887 kcal/mol

Physical Properties
Molecular Weight: 241.309 g/mol	logS: -4.48145	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0053055	Sterimol/B1: 2.37565	Sterimol/B2: 2.51636	Sterimol/B3: 2.97664
Sterimol/B4: 4.8831	Sterimol/L: 16.8661

Surface and Volume Properties
Accessible surface: 494.213	Positive charged surface: 296.243	Negative charged surface: 197.97	Volume: 253.25
Hydrophobic surface: 493.981	Hydrophilic surface: 0.23200000000003

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.