MMsINC Database Search


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MMsINC code: MMs00838423

Type: Neutral
Formula: C₂₀H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C20H22FN3O/c1-14(2)13-24-18-6-4-3-5-17(18)23-19(24)11-12-22-20(25)15-7-9-16(21)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.133 kcal/mol

Physical Properties
Molecular Weight: 339.414 g/mol	logS: -4.53164	SlogP: 4.07027	Reactive groups: 0

Topological Properties
Globularity: 0.0692377	Sterimol/B1: 2.08371	Sterimol/B2: 3.20639	Sterimol/B3: 4.37954
Sterimol/B4: 8.68069	Sterimol/L: 18.4169

Surface and Volume Properties
Accessible surface: 603.627	Positive charged surface: 356.205	Negative charged surface: 247.422	Volume: 333.875
Hydrophobic surface: 501.202	Hydrophilic surface: 102.425

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