MMsINC Database Search


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MMsINC code: MMs01166491

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCC)-c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C21H22FN3O3/c1-4-11-23-21(26)19-13-18(17-10-9-16(27-2)12-20(17)28-3)24-25(19)15-7-5-14(22)6-8-15/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)=96.1258 kcal/mol

Physical Properties
Molecular Weight: 383.423 g/mol	logS: -5.15774	SlogP: 3.8354	Reactive groups: 0

Topological Properties
Globularity: 0.0230264	Sterimol/B1: 2.57335	Sterimol/B2: 2.90489	Sterimol/B3: 2.97004
Sterimol/B4: 11.4634	Sterimol/L: 16.9771

Surface and Volume Properties
Accessible surface: 680.243	Positive charged surface: 458.516	Negative charged surface: 221.728	Volume: 365.75
Hydrophobic surface: 594.711	Hydrophilic surface: 85.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.