MMsINC Database Search


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MMsINC code: MMs01041979

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C19H23FN2O/c1-12-5-3-4-6-17(12)22-19(23)16-11-18(21-13(16)2)14-7-9-15(20)10-8-14/h7-12,17,21H,3-6H2,1-2H3,(H,22,23)/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9037 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.65069	SlogP: 4.43772	Reactive groups: 0

Topological Properties
Globularity: 0.101343	Sterimol/B1: 2.03415	Sterimol/B2: 4.41528	Sterimol/B3: 4.46403
Sterimol/B4: 9.15089	Sterimol/L: 15.1226

Surface and Volume Properties
Accessible surface: 570.206	Positive charged surface: 347.796	Negative charged surface: 222.41	Volume: 316.5
Hydrophobic surface: 501.138	Hydrophilic surface: 69.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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.