MMsINC Database Search


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MMsINC code: MMs00896873

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1CC(=O)N(C1)CCCC

InChI:

InChI=1/C16H21FN2O2/c1-2-3-8-19-11-13(9-15(19)20)16(21)18-10-12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-11H2,1H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3649 kcal/mol

Physical Properties
Molecular Weight: 292.354 g/mol	logS: -2.72401	SlogP: 2.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0548464	Sterimol/B1: 2.55567	Sterimol/B2: 2.71683	Sterimol/B3: 4.87053
Sterimol/B4: 5.23937	Sterimol/L: 18.8557

Surface and Volume Properties
Accessible surface: 570.972	Positive charged surface: 372.913	Negative charged surface: 198.059	Volume: 287.25
Hydrophobic surface: 462.449	Hydrophilic surface: 108.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.