MMsINC Database Search


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MMsINC code: MMs01910498

Type: Neutral
Formula: C₁₉H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C1CC(=O)c2c(n(nc2)-c2ccccc2)C1

InChI:

InChI=1/C19H15FN2O/c20-15-8-6-13(7-9-15)14-10-18-17(19(23)11-14)12-21-22(18)16-4-2-1-3-5-16/h1-9,12,14H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2011 kcal/mol

Physical Properties
Molecular Weight: 306.34 g/mol	logS: -4.06132	SlogP: 3.92407	Reactive groups: 0

Topological Properties
Globularity: 0.09876	Sterimol/B1: 2.42963	Sterimol/B2: 3.52934	Sterimol/B3: 3.85558
Sterimol/B4: 8.62255	Sterimol/L: 14.3986

Surface and Volume Properties
Accessible surface: 528.547	Positive charged surface: 280.657	Negative charged surface: 247.89	Volume: 291.75
Hydrophobic surface: 465.584	Hydrophilic surface: 62.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.