MMsINC Database Search


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MMsINC code: MMs02956048

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂

SMILES:

Fc1cc(ccc1)C(=O)NCCCNC(=O)c1cc(F)ccc1

InChI:

InChI=1/C17H16F2N2O2/c18-14-6-1-4-12(10-14)16(22)20-8-3-9-21-17(23)13-5-2-7-15(19)11-13/h1-2,4-7,10-11H,3,8-9H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1017 kcal/mol

Physical Properties
Molecular Weight: 318.323 g/mol	logS: -4.26321	SlogP: 2.5147	Reactive groups: 0

Topological Properties
Globularity: 0.00489474	Sterimol/B1: 2.37475	Sterimol/B2: 2.37565	Sterimol/B3: 4.0298
Sterimol/B4: 4.80436	Sterimol/L: 19.4721

Surface and Volume Properties
Accessible surface: 579.934	Positive charged surface: 310.796	Negative charged surface: 269.138	Volume: 291.625
Hydrophobic surface: 494.056	Hydrophilic surface: 85.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.