MMsINC Database Search


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MMsINC code: MMs01191570

Type: Neutral
Formula: C₂₂H₂₈FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)CCOC

InChI:

InChI=1/C22H28FN3O3/c1-5-21(27)24-19-9-10-20(25(2)3)17(14-19)15-26(11-12-29-4)22(28)16-7-6-8-18(23)13-16/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.244 kcal/mol

Physical Properties
Molecular Weight: 401.482 g/mol	logS: -3.96917	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.138006	Sterimol/B1: 4.4394	Sterimol/B2: 4.85572	Sterimol/B3: 5.01889
Sterimol/B4: 6.65009	Sterimol/L: 18.0598

Surface and Volume Properties
Accessible surface: 674.052	Positive charged surface: 507.373	Negative charged surface: 166.679	Volume: 393.5
Hydrophobic surface: 594.318	Hydrophilic surface: 79.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.