MMsINC Database Search


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MMsINC code: MMs02730436

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ccoc2C)Cc2ccccc2)cc1

InChI:

InChI=1/C22H21FN2O3/c1-16-20(12-14-28-16)22(27)25(15-17-5-3-2-4-6-17)13-11-21(26)24-19-9-7-18(23)8-10-19/h2-10,12,14H,11,13,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.259 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.27829	SlogP: 4.66472	Reactive groups: 0

Topological Properties
Globularity: 0.0708672	Sterimol/B1: 2.16084	Sterimol/B2: 3.21193	Sterimol/B3: 4.12004
Sterimol/B4: 9.97545	Sterimol/L: 17.5941

Surface and Volume Properties
Accessible surface: 642.434	Positive charged surface: 346.279	Negative charged surface: 296.154	Volume: 363.125
Hydrophobic surface: 571.094	Hydrophilic surface: 71.34

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.