MMsINC Database Search


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MMsINC code: MMs02736005

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)C(Oc1n(nc(c1)CCC)-c1ccc(cc1C)C)=O

InChI:

InChI=1/C21H21FN2O2/c1-4-5-18-13-20(26-21(25)16-7-9-17(22)10-8-16)24(23-18)19-11-6-14(2)12-15(19)3/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.47 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -5.92386	SlogP: 4.79991	Reactive groups: 0

Topological Properties
Globularity: 0.0642134	Sterimol/B1: 2.67833	Sterimol/B2: 3.02214	Sterimol/B3: 4.62694
Sterimol/B4: 10.7286	Sterimol/L: 16.7318

Surface and Volume Properties
Accessible surface: 641.196	Positive charged surface: 376.34	Negative charged surface: 264.856	Volume: 345
Hydrophobic surface: 588.504	Hydrophilic surface: 52.692

Pharmacophoric Properties
Hydrogen bond donors: 0	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.