MMsINC Database Search


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MMsINC code: MMs00967762

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1N(C(=O)CCc1onc(n1)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H18FN3O2/c1-13-7-9-14(10-8-13)19-21-17(25-22-19)11-12-18(24)23(2)16-6-4-3-5-15(16)20/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5775 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -5.76002	SlogP: 3.77969	Reactive groups: 0

Topological Properties
Globularity: 0.0332539	Sterimol/B1: 3.06484	Sterimol/B2: 3.65798	Sterimol/B3: 3.75078
Sterimol/B4: 5.37515	Sterimol/L: 20.6238

Surface and Volume Properties
Accessible surface: 620.006	Positive charged surface: 362.329	Negative charged surface: 257.677	Volume: 322.5
Hydrophobic surface: 546.891	Hydrophilic surface: 73.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.