MMsINC Database Search


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MMsINC code: MMs02648339

Type: Neutral
Formula: C₂₁H₂₂FNO₂

SMILES:

Fc1cc(C(O)(C#Cc2ccccc2)C)c(cc1N1CCOCC1)C

InChI:

InChI=1/C21H22FNO2/c1-16-14-20(23-10-12-25-13-11-23)19(22)15-18(16)21(2,24)9-8-17-6-4-3-5-7-17/h3-7,14-15,24H,10-13H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.021 kcal/mol

Physical Properties
Molecular Weight: 339.41 g/mol	logS: -5.16704	SlogP: 3.54143	Reactive groups: 0

Topological Properties
Globularity: 0.0839826	Sterimol/B1: 2.2319	Sterimol/B2: 4.82968	Sterimol/B3: 5.87138
Sterimol/B4: 6.01637	Sterimol/L: 17.1188

Surface and Volume Properties
Accessible surface: 607.404	Positive charged surface: 392.843	Negative charged surface: 214.561	Volume: 335.875
Hydrophobic surface: 529.073	Hydrophilic surface: 78.331

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.