MMsINC Database Search


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MMsINC code: MMs01110715

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(\N=C\c2cccc(C)c2O)ccc1

InChI:

InChI=1/C21H17FN2O2/c1-14-4-2-5-16(20(14)25)13-23-18-6-3-7-19(12-18)24-21(26)15-8-10-17(22)11-9-15/h2-13,25H,1H3,(H,24,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.244 kcal/mol

Physical Properties
Molecular Weight: 348.377 g/mol	logS: -5.37311	SlogP: 4.84262	Reactive groups: 0

Topological Properties
Globularity: 0.0327961	Sterimol/B1: 2.19305	Sterimol/B2: 2.50837	Sterimol/B3: 3.95077
Sterimol/B4: 9.17475	Sterimol/L: 18.3221

Surface and Volume Properties
Accessible surface: 624.016	Positive charged surface: 352.98	Negative charged surface: 271.036	Volume: 331.625
Hydrophobic surface: 544.848	Hydrophilic surface: 79.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.