MMsINC Database Search


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MMsINC code: MMs01164512

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCCC

InChI:

InChI=1/C21H22FN3O/c1-4-11-23-21(26)20-13-18(16-7-9-17(22)10-8-16)24-25(20)19-12-14(2)5-6-15(19)3/h5-10,12-13H,4,11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7803 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.69137	SlogP: 4.43504	Reactive groups: 0

Topological Properties
Globularity: 0.0907808	Sterimol/B1: 2.77329	Sterimol/B2: 3.90536	Sterimol/B3: 5.21353
Sterimol/B4: 7.14411	Sterimol/L: 17.6369

Surface and Volume Properties
Accessible surface: 615.516	Positive charged surface: 350.721	Negative charged surface: 264.795	Volume: 346.5
Hydrophobic surface: 543.006	Hydrophilic surface: 72.51

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.