MMsINC Database Search


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MMsINC code: MMs00477118

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCC=C

InChI:

InChI=1/C15H19FN2O2/c1-4-9-17-15(20)13(10(2)3)18-14(19)11-5-7-12(16)8-6-11/h4-8,10,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5834 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -3.22554	SlogP: 1.8823	Reactive groups: 0

Topological Properties
Globularity: 0.0946065	Sterimol/B1: 2.41915	Sterimol/B2: 3.32673	Sterimol/B3: 4.03638
Sterimol/B4: 6.78119	Sterimol/L: 17.0391

Surface and Volume Properties
Accessible surface: 533.104	Positive charged surface: 310.66	Negative charged surface: 222.444	Volume: 274.75
Hydrophobic surface: 377.848	Hydrophilic surface: 155.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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.