MMsINC Database Search


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MMsINC code: MMs00108072

Type: Neutral
Formula: C₁₇H₂₃FN₂O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C17H23FN2O/c18-15-8-6-14(7-9-15)17(21)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h6-9,16H,1-5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5252 kcal/mol

Physical Properties
Molecular Weight: 290.382 g/mol	logS: -3.23787	SlogP: 2.9162	Reactive groups: 0

Topological Properties
Globularity: 0.128472	Sterimol/B1: 2.72828	Sterimol/B2: 4.02646	Sterimol/B3: 5.03854
Sterimol/B4: 5.21748	Sterimol/L: 14.6218

Surface and Volume Properties
Accessible surface: 528.11	Positive charged surface: 366.789	Negative charged surface: 161.321	Volume: 289.25
Hydrophobic surface: 493.66	Hydrophilic surface: 34.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00108073
ASINEX-ZINC00283527