MMsINC Database Search


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MMsINC code: MMs00571800

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)C(=O)C(=O)NCCOCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.981 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.579	SlogP: 3.4305	Reactive groups: 0

Topological Properties
Globularity: 0.0826373	Sterimol/B1: 1.969	Sterimol/B2: 5.58969	Sterimol/B3: 6.04995
Sterimol/B4: 6.63865	Sterimol/L: 17.8033

Surface and Volume Properties
Accessible surface: 653.115	Positive charged surface: 406.654	Negative charged surface: 240.251	Volume: 353.5
Hydrophobic surface: 533.484	Hydrophilic surface: 119.631

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.