MMsINC Database Search


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MMsINC code: MMs01152799

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(-n2c(cc(C(=O)NC(C)C)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C21H21FN2O/c1-14(2)23-21(25)19-13-20(16-7-5-4-6-8-16)24(15(19)3)18-11-9-17(22)10-12-18/h4-14H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0561 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -5.35007	SlogP: 4.73002	Reactive groups: 0

Topological Properties
Globularity: 0.0617068	Sterimol/B1: 1.969	Sterimol/B2: 3.44568	Sterimol/B3: 3.59985
Sterimol/B4: 9.44725	Sterimol/L: 15.8749

Surface and Volume Properties
Accessible surface: 596.746	Positive charged surface: 342.971	Negative charged surface: 253.774	Volume: 337.5
Hydrophobic surface: 519.183	Hydrophilic surface: 77.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.