MMsINC Database Search


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MMsINC code: MMs01066090

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccc(NC(=O)N2CCC(=CC2)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H18FN3O/c21-15-5-7-16(8-6-15)23-20(25)24-11-9-14(10-12-24)18-13-22-19-4-2-1-3-17(18)19/h1-9,13,22H,10-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7242 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.22115	SlogP: 4.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0482172	Sterimol/B1: 2.48517	Sterimol/B2: 2.67774	Sterimol/B3: 4.32095
Sterimol/B4: 7.52666	Sterimol/L: 18.109

Surface and Volume Properties
Accessible surface: 591.225	Positive charged surface: 352.623	Negative charged surface: 234.847	Volume: 319.5
Hydrophobic surface: 496.382	Hydrophilic surface: 94.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.