MMsINC Database Search


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MMsINC code: MMs01197028

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OCC)\NC(CC)C

InChI:

InChI=1/C14H19FN2O2/c1-4-10(3)16-14(19-5-2)17-13(18)11-8-6-7-9-12(11)15/h6-10H,4-5H2,1-3H3,(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.89 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -3.56829	SlogP: 2.7465	Reactive groups: 0

Topological Properties
Globularity: 0.145582	Sterimol/B1: 2.19875	Sterimol/B2: 2.49605	Sterimol/B3: 5.5907
Sterimol/B4: 8.90884	Sterimol/L: 13.6049

Surface and Volume Properties
Accessible surface: 524.365	Positive charged surface: 334.056	Negative charged surface: 190.31	Volume: 262.75
Hydrophobic surface: 422.675	Hydrophilic surface: 101.69

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.