MMsINC Database Search


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MMsINC code: MMs01041977

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C19H23FN2O/c1-12-8-13(2)11-22(10-12)19(23)17-9-18(21-14(17)3)15-4-6-16(20)7-5-15/h4-7,9,12-13,21H,8,10-11H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6581 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.02948	SlogP: 4.24732	Reactive groups: 0

Topological Properties
Globularity: 0.0946706	Sterimol/B1: 2.2624	Sterimol/B2: 3.15553	Sterimol/B3: 4.29259
Sterimol/B4: 8.5813	Sterimol/L: 15.4223

Surface and Volume Properties
Accessible surface: 559.273	Positive charged surface: 346.219	Negative charged surface: 213.054	Volume: 313.375
Hydrophobic surface: 470.51	Hydrophilic surface: 88.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.