MMsINC Database Search


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MMsINC code: MMs02523419

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccccc1C(=O)N1CCC(O)(CC1)c1cccnc1

InChI:

InChI=1/C17H17FN2O2/c18-15-6-2-1-5-14(15)16(21)20-10-7-17(22,8-11-20)13-4-3-9-19-12-13/h1-6,9,12,22H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1315 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -2.5796	SlogP: 2.656	Reactive groups: 0

Topological Properties
Globularity: 0.11049	Sterimol/B1: 2.52113	Sterimol/B2: 3.74412	Sterimol/B3: 4.89942
Sterimol/B4: 5.45567	Sterimol/L: 15.2609

Surface and Volume Properties
Accessible surface: 508.25	Positive charged surface: 318.358	Negative charged surface: 189.892	Volume: 278.875
Hydrophobic surface: 434.364	Hydrophilic surface: 73.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.