MMsINC Database Search


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MMsINC code: MMs02660678

Type: Neutral
Formula: C₁₆H₁₅F₂N

SMILES:

Fc1ccc(cc1)C1CCCNc2c1ccc(F)c2

InChI:

InChI=1/C16H15F2N/c17-12-5-3-11(4-6-12)14-2-1-9-19-16-10-13(18)7-8-15(14)16/h3-8,10,14,19H,1-2,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5001 kcal/mol

Physical Properties
Molecular Weight: 259.299 g/mol	logS: -4.00117	SlogP: 4.3024	Reactive groups: 0

Topological Properties
Globularity: 0.162206	Sterimol/B1: 2.42379	Sterimol/B2: 4.13761	Sterimol/B3: 4.83915
Sterimol/B4: 6.34129	Sterimol/L: 12.2292

Surface and Volume Properties
Accessible surface: 453.143	Positive charged surface: 272.015	Negative charged surface: 181.128	Volume: 244.25
Hydrophobic surface: 421.981	Hydrophilic surface: 31.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.