MMsINC Database Search


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MMsINC code: MMs00967787

Type: Neutral
Formula: C₂₀H₂₂FN₃O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C20H22FN3O/c1-22(2)16-9-5-14(6-10-16)19-23-13-3-4-18(23)20(25)24(19)17-11-7-15(21)8-12-17/h5-12,18-19H,3-4,13H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.15 kcal/mol

Physical Properties
Molecular Weight: 339.414 g/mol	logS: -3.95111	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.110943	Sterimol/B1: 3.19024	Sterimol/B2: 4.2322	Sterimol/B3: 6.06461
Sterimol/B4: 6.46785	Sterimol/L: 14.0501

Surface and Volume Properties
Accessible surface: 575.976	Positive charged surface: 394.307	Negative charged surface: 181.669	Volume: 327.25
Hydrophobic surface: 548.708	Hydrophilic surface: 27.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.