MMsINC Database Search


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MMsINC code: MMs01962986

Type: Neutral
Formula: C₁₉H₁₅FN₂O

SMILES:

Fc1ccc(-n2ncc3c2CC(CC3=O)c2ccccc2)cc1

InChI:

InChI=1/C19H15FN2O/c20-15-6-8-16(9-7-15)22-18-10-14(13-4-2-1-3-5-13)11-19(23)17(18)12-21-22/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)=84.341 kcal/mol

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

Topological Properties
Globularity: 0.0987477	Sterimol/B1: 3.15982	Sterimol/B2: 3.57575	Sterimol/B3: 3.79996
Sterimol/B4: 8.05519	Sterimol/L: 14.1694

Surface and Volume Properties
Accessible surface: 532.466	Positive charged surface: 279.992	Negative charged surface: 252.474	Volume: 289.5
Hydrophobic surface: 468.985	Hydrophilic surface: 63.481

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.