MMsINC Database Search


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MMsINC code: MMs02122479

Type: Neutral
Formula: C₂₀H₁₈F₂N₂O₂

SMILES:

Fc1cc(F)ccc1-n1nccc1C(Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C20H18F2N2O2/c1-2-26-20(25)16(12-14-6-4-3-5-7-14)18-10-11-23-24(18)19-9-8-15(21)13-17(19)22/h3-11,13,16H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1221 kcal/mol

Physical Properties
Molecular Weight: 356.372 g/mol	logS: -4.75601	SlogP: 4.03987	Reactive groups: 0

Topological Properties
Globularity: 0.27276	Sterimol/B1: 3.30888	Sterimol/B2: 3.45131	Sterimol/B3: 6.3176
Sterimol/B4: 7.61222	Sterimol/L: 14.2366

Surface and Volume Properties
Accessible surface: 573.138	Positive charged surface: 331.847	Negative charged surface: 241.291	Volume: 331.25
Hydrophobic surface: 510.76	Hydrophilic surface: 62.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.