MMsINC Database Search


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MMsINC code: MMs00063580

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C18H17FN2O2/c1-12-4-2-3-5-16(12)20-18(23)13-10-17(22)21(11-13)15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7612 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.7201	SlogP: 3.12572	Reactive groups: 0

Topological Properties
Globularity: 0.101318	Sterimol/B1: 3.04723	Sterimol/B2: 3.20588	Sterimol/B3: 4.791
Sterimol/B4: 6.70269	Sterimol/L: 15.6949

Surface and Volume Properties
Accessible surface: 543.705	Positive charged surface: 302.716	Negative charged surface: 240.988	Volume: 291.125
Hydrophobic surface: 485.074	Hydrophilic surface: 58.631

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.