MMsINC Database Search


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MMsINC code: MMs02612386

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₂

SMILES:

Fc1cccc(F)c1C(=O)N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C20H17F2N3O2/c21-15-2-1-3-16(22)18(15)20(27)25-10-8-24(9-11-25)19(26)14-5-4-13-6-7-23-17(13)12-14/h1-7,12,23H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3728 kcal/mol

Physical Properties
Molecular Weight: 369.371 g/mol	logS: -4.2882	SlogP: 3.0443	Reactive groups: 0

Topological Properties
Globularity: 0.103508	Sterimol/B1: 2.51071	Sterimol/B2: 3.52394	Sterimol/B3: 4.04174
Sterimol/B4: 8.28397	Sterimol/L: 14.6125

Surface and Volume Properties
Accessible surface: 594.217	Positive charged surface: 326.407	Negative charged surface: 262.272	Volume: 328.375
Hydrophobic surface: 478.17	Hydrophilic surface: 116.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.