MMsINC Database Search


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MMsINC code: MMs01618200

Type: Neutral
Formula: C₁₈H₁₉F₂NO₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C18H19F2NO2/c1-3-12(2)15-9-4-5-10-16(15)21-17(22)13-7-6-8-14(11-13)23-18(19)20/h4-12,18H,3H2,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0363 kcal/mol

Physical Properties
Molecular Weight: 319.351 g/mol	logS: -5.19525	SlogP: 5.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0462788	Sterimol/B1: 1.97874	Sterimol/B2: 2.63618	Sterimol/B3: 4.54942
Sterimol/B4: 8.98186	Sterimol/L: 15.5189

Surface and Volume Properties
Accessible surface: 559.464	Positive charged surface: 305.874	Negative charged surface: 253.59	Volume: 301.125
Hydrophobic surface: 398.83	Hydrophilic surface: 160.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.