MMsINC Database Search


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MMsINC code: MMs01041955

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C19H23FN2O/c1-13-17(19(23)22-16-6-4-2-3-5-7-16)12-18(21-13)14-8-10-15(20)11-9-14/h8-12,16,21H,2-7H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7754 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.96414	SlogP: 4.58182	Reactive groups: 0

Topological Properties
Globularity: 0.0376162	Sterimol/B1: 2.16592	Sterimol/B2: 3.05356	Sterimol/B3: 4.07328
Sterimol/B4: 8.65994	Sterimol/L: 17.2318

Surface and Volume Properties
Accessible surface: 576.194	Positive charged surface: 355.089	Negative charged surface: 221.105	Volume: 314.875
Hydrophobic surface: 519.378	Hydrophilic surface: 56.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.