MMsINC Database Search


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MMsINC code: MMs03028859

Type: Neutral
Formula: C₁₆H₁₈FN

SMILES:

Fc1ccc(cc1)CNC(Cc1ccccc1)C

InChI:

InChI=1/C16H18FN/c1-13(11-14-5-3-2-4-6-14)18-12-15-7-9-16(17)10-8-15/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0029 kcal/mol

Physical Properties
Molecular Weight: 243.325 g/mol	logS: -3.57694	SlogP: 3.81287	Reactive groups: 0

Topological Properties
Globularity: 0.0995923	Sterimol/B1: 2.06592	Sterimol/B2: 3.32028	Sterimol/B3: 3.35189
Sterimol/B4: 8.48396	Sterimol/L: 13.1536

Surface and Volume Properties
Accessible surface: 487.986	Positive charged surface: 283.375	Negative charged surface: 204.611	Volume: 257
Hydrophobic surface: 459.101	Hydrophilic surface: 28.885

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03028860
PUBCHEM-ZINC03634360