MMsINC Database Search


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MMsINC code: MMs01939298

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H15FN2O/c18-14-6-7-15-13(10-14)11-16(20-15)17(21)19-9-8-12-4-2-1-3-5-12/h1-7,10-11,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8706 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.09818	SlogP: 3.27947	Reactive groups: 0

Topological Properties
Globularity: 0.0354466	Sterimol/B1: 3.61716	Sterimol/B2: 3.61848	Sterimol/B3: 3.88239
Sterimol/B4: 4.29929	Sterimol/L: 18.6595

Surface and Volume Properties
Accessible surface: 542.891	Positive charged surface: 284.389	Negative charged surface: 252.244	Volume: 273.25
Hydrophobic surface: 470.174	Hydrophilic surface: 72.717

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.