MMsINC Database Search


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MMsINC code: MMs01041966

Type: Neutral
Formula: C₁₇H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCCC(C)C

InChI:

InChI=1/C17H21FN2O/c1-11(2)8-9-19-17(21)15-10-16(20-12(15)3)13-4-6-14(18)7-5-13/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5487 kcal/mol

Physical Properties
Molecular Weight: 288.366 g/mol	logS: -4.5372	SlogP: 3.90512	Reactive groups: 0

Topological Properties
Globularity: 0.0206854	Sterimol/B1: 2.00515	Sterimol/B2: 2.71973	Sterimol/B3: 3.44325
Sterimol/B4: 9.21361	Sterimol/L: 17.1477

Surface and Volume Properties
Accessible surface: 567.233	Positive charged surface: 341.033	Negative charged surface: 226.2	Volume: 292.875
Hydrophobic surface: 459.534	Hydrophilic surface: 107.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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.