MMsINC Database Search


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MMsINC code: MMs02039081

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18FN3O/c20-15-5-3-4-14(12-15)19(24)23-10-8-13(9-11-23)18-21-16-6-1-2-7-17(16)22-18/h1-7,12-13H,8-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1688 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.22783	SlogP: 3.7218	Reactive groups: 0

Topological Properties
Globularity: 0.100556	Sterimol/B1: 2.88941	Sterimol/B2: 3.30378	Sterimol/B3: 4.84168
Sterimol/B4: 5.4838	Sterimol/L: 16.9503

Surface and Volume Properties
Accessible surface: 560.345	Positive charged surface: 332.97	Negative charged surface: 227.375	Volume: 304.875
Hydrophobic surface: 490.753	Hydrophilic surface: 69.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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.