MMsINC Database Search


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MMsINC code: MMs01132963

Type: Neutral
Formula: C₂₂H₂₃FN₂O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H23FN2O/c1-14(2)24-22(26)20-13-21(17-7-9-18(23)10-8-17)25(16(20)4)19-11-5-15(3)6-12-19/h5-14H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7005 kcal/mol

Physical Properties
Molecular Weight: 350.437 g/mol	logS: -5.82399	SlogP: 5.03844	Reactive groups: 0

Topological Properties
Globularity: 0.0535956	Sterimol/B1: 2.64699	Sterimol/B2: 3.38568	Sterimol/B3: 3.60878
Sterimol/B4: 8.995	Sterimol/L: 16.96

Surface and Volume Properties
Accessible surface: 626.939	Positive charged surface: 369.95	Negative charged surface: 256.989	Volume: 354.75
Hydrophobic surface: 547.254	Hydrophilic surface: 79.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.