MMsINC Database Search


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MMsINC code: MMs00621942

Type: Neutral
Formula: C₁₇H₁₈FNO

SMILES:

Fc1ccc(cc1)CNC(=O)CCCc1ccccc1

InChI:

InChI=1/C17H18FNO/c18-16-11-9-15(10-12-16)13-19-17(20)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2758 kcal/mol

Physical Properties
Molecular Weight: 271.335 g/mol	logS: -4.0525	SlogP: 3.73117	Reactive groups: 0

Topological Properties
Globularity: 0.0355212	Sterimol/B1: 2.77267	Sterimol/B2: 3.61823	Sterimol/B3: 3.62011
Sterimol/B4: 3.82856	Sterimol/L: 18.8178

Surface and Volume Properties
Accessible surface: 554.122	Positive charged surface: 323.157	Negative charged surface: 230.965	Volume: 276.25
Hydrophobic surface: 502.705	Hydrophilic surface: 51.417

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.