MMsINC Database Search


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MMsINC code: MMs01964190

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1[nH]c(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H18FN3O/c1-13-2-4-14(5-3-13)18-22-12-17(23-18)10-11-21-19(24)15-6-8-16(20)9-7-15/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4941 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -5.57208	SlogP: 3.49669	Reactive groups: 0

Topological Properties
Globularity: 0.0355715	Sterimol/B1: 2.59974	Sterimol/B2: 3.76373	Sterimol/B3: 3.85169
Sterimol/B4: 6.0753	Sterimol/L: 20.9978

Surface and Volume Properties
Accessible surface: 611.956	Positive charged surface: 365.973	Negative charged surface: 245.983	Volume: 314.125
Hydrophobic surface: 539.341	Hydrophilic surface: 72.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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.