MMsINC Database Search


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MMsINC code: MMs01193879

Type: Neutral
Formula: C₂₂H₂₈FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.958 kcal/mol

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

Topological Properties
Globularity: 0.137047	Sterimol/B1: 4.4527	Sterimol/B2: 4.74821	Sterimol/B3: 4.88397
Sterimol/B4: 6.63379	Sterimol/L: 18.061

Surface and Volume Properties
Accessible surface: 674.877	Positive charged surface: 508.687	Negative charged surface: 166.19	Volume: 391.125
Hydrophobic surface: 595.143	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.