MMsINC Database Search


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MMsINC code: MMs02342191

Type: Neutral
Formula: C₂₂H₁₉FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1ccc2c([nH]c3c2cccc3)c1C

InChI:

InChI=1/C22H19FN2O/c1-14-15(12-13-24-22(26)16-6-9-17(23)10-7-16)8-11-19-18-4-2-3-5-20(18)25-21(14)19/h2-11,25H,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5846 kcal/mol

Physical Properties
Molecular Weight: 346.405 g/mol	logS: -5.95241	SlogP: 4.74109	Reactive groups: 0

Topological Properties
Globularity: 0.0431023	Sterimol/B1: 2.24377	Sterimol/B2: 2.67052	Sterimol/B3: 4.97184
Sterimol/B4: 6.25562	Sterimol/L: 20.6142

Surface and Volume Properties
Accessible surface: 612.401	Positive charged surface: 320.881	Negative charged surface: 279.05	Volume: 335.625
Hydrophobic surface: 552.741	Hydrophilic surface: 59.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.