MMsINC Database Search


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MMsINC code: MMs02613690

Type: Neutral
Formula: C₁₃H₁₄F₂N₂O₂

SMILES:

Fc1cc(cc(F)c1)CC(=O)N1CCC(=O)NCC1

InChI:

InChI=1/C13H14F2N2O2/c14-10-5-9(6-11(15)8-10)7-13(19)17-3-1-12(18)16-2-4-17/h5-6,8H,1-4,7H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.213 kcal/mol

Physical Properties
Molecular Weight: 268.263 g/mol	logS: -2.27978	SlogP: 0.85577	Reactive groups: 0

Topological Properties
Globularity: 0.116591	Sterimol/B1: 2.47659	Sterimol/B2: 3.6543	Sterimol/B3: 4.23872
Sterimol/B4: 5.27889	Sterimol/L: 14.5865

Surface and Volume Properties
Accessible surface: 460.77	Positive charged surface: 277.671	Negative charged surface: 183.099	Volume: 235.75
Hydrophobic surface: 363.938	Hydrophilic surface: 96.832

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.