MMsINC Database Search


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MMsINC code: MMs03510640

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1cccc(NC(=O)Cn2c3c(cc2C)cccc3)c1C

InChI:

InChI=1/C18H17FN2O/c1-12-10-14-6-3-4-9-17(14)21(12)11-18(22)20-16-8-5-7-15(19)13(16)2/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0953 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.33406	SlogP: 4.30234	Reactive groups: 0

Topological Properties
Globularity: 0.139078	Sterimol/B1: 2.20294	Sterimol/B2: 2.85088	Sterimol/B3: 5.32805
Sterimol/B4: 8.21055	Sterimol/L: 14.8731

Surface and Volume Properties
Accessible surface: 544.38	Positive charged surface: 299.207	Negative charged surface: 239.33	Volume: 288.75
Hydrophobic surface: 516.848	Hydrophilic surface: 27.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.