MMsINC Database Search


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MMsINC code: MMs01041975

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCC(CC1)C

InChI:

InChI=1/C19H23FN2O/c1-12-3-9-16(10-4-12)22-19(23)17-11-18(21-13(17)2)14-5-7-15(20)8-6-14/h5-8,11-12,16,21H,3-4,9-10H2,1-2H3,(H,22,23)/t12-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4679 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.96414	SlogP: 4.43772	Reactive groups: 0

Topological Properties
Globularity: 0.0671709	Sterimol/B1: 1.99257	Sterimol/B2: 3.41668	Sterimol/B3: 4.41999
Sterimol/B4: 9.32812	Sterimol/L: 15.2152

Surface and Volume Properties
Accessible surface: 575.927	Positive charged surface: 353.674	Negative charged surface: 222.254	Volume: 314.375
Hydrophobic surface: 502.964	Hydrophilic surface: 72.963

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.