MMsINC Database Search


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MMsINC code: MMs00629312

Type: Neutral
Formula: C₁₇H₁₈FNO

SMILES:

Fc1ccc(cc1)CNC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18FNO/c1-12(2)14-5-7-15(8-6-14)17(20)19-11-13-3-9-16(18)10-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7388 kcal/mol

Physical Properties
Molecular Weight: 271.335 g/mol	logS: -5.09825	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0689837	Sterimol/B1: 2.37472	Sterimol/B2: 3.00601	Sterimol/B3: 4.87451
Sterimol/B4: 5.94919	Sterimol/L: 15.673

Surface and Volume Properties
Accessible surface: 537.16	Positive charged surface: 308.598	Negative charged surface: 228.562	Volume: 274.5
Hydrophobic surface: 450.681	Hydrophilic surface: 86.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.