MMsINC Database Search


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MMsINC code: MMs02712597

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1NC(=O)Nc1ccc(OCC)cc1)C

InChI:

InChI=1/C16H17FN2O2/c1-3-21-13-7-5-12(6-8-13)18-16(20)19-15-10-11(2)4-9-14(15)17/h4-10H,3H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0977 kcal/mol

Physical Properties
Molecular Weight: 288.322 g/mol	logS: -4.39854	SlogP: 4.17682	Reactive groups: 0

Topological Properties
Globularity: 0.0183411	Sterimol/B1: 2.42299	Sterimol/B2: 3.26701	Sterimol/B3: 3.53784
Sterimol/B4: 5.53432	Sterimol/L: 17.8185

Surface and Volume Properties
Accessible surface: 551.55	Positive charged surface: 341.257	Negative charged surface: 210.294	Volume: 276.5
Hydrophobic surface: 459.679	Hydrophilic surface: 91.871

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.