MMsINC Database Search


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MMsINC code: MMs01050149

Type: Neutral
Formula: C₁₄H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1noc(c1)C(=O)NCC(C)C

InChI:

InChI=1/C14H15FN2O2/c1-9(2)8-16-14(18)13-7-12(17-19-13)10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.135 kcal/mol

Physical Properties
Molecular Weight: 262.284 g/mol	logS: -3.75119	SlogP: 2.8665	Reactive groups: 0

Topological Properties
Globularity: 0.0166995	Sterimol/B1: 2.35923	Sterimol/B2: 3.38415	Sterimol/B3: 3.64377
Sterimol/B4: 4.17606	Sterimol/L: 17.7104

Surface and Volume Properties
Accessible surface: 504.144	Positive charged surface: 283.35	Negative charged surface: 220.794	Volume: 248.25
Hydrophobic surface: 386.774	Hydrophilic surface: 117.37

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.