MMsINC Database Search


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MMsINC code: MMs00986581

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc(NC(=O)CCCOC2=CC(=O)N(c3c2cccc3)C)ccc1C

InChI:

InChI=1/C21H21FN2O3/c1-14-9-10-15(12-17(14)22)23-20(25)8-5-11-27-19-13-21(26)24(2)18-7-4-3-6-16(18)19/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8193 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.73118	SlogP: 3.88692	Reactive groups: 0

Topological Properties
Globularity: 0.0102521	Sterimol/B1: 2.66825	Sterimol/B2: 2.76573	Sterimol/B3: 4.40596
Sterimol/B4: 6.01033	Sterimol/L: 20.439

Surface and Volume Properties
Accessible surface: 655.69	Positive charged surface: 418.61	Negative charged surface: 237.08	Volume: 348.25
Hydrophobic surface: 568.905	Hydrophilic surface: 86.785

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.