MMsINC Database Search


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MMsINC code: MMs01210159

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c(C(=O)Nc2ccc(OC)cc2)c(cc1C)C

InChI:

InChI=1/C21H21FN2O2/c1-14-11-15(2)24(13-16-5-4-6-17(22)12-16)20(14)21(25)23-18-7-9-19(26-3)10-8-18/h4-12H,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6429 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -4.43214	SlogP: 4.81964	Reactive groups: 0

Topological Properties
Globularity: 0.0849711	Sterimol/B1: 2.25313	Sterimol/B2: 2.31858	Sterimol/B3: 5.57464
Sterimol/B4: 9.58458	Sterimol/L: 16.1642

Surface and Volume Properties
Accessible surface: 605.399	Positive charged surface: 362.764	Negative charged surface: 242.635	Volume: 345.625
Hydrophobic surface: 553.924	Hydrophilic surface: 51.475

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.