MMsINC Database Search


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MMsINC code: MMs01204958

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccc(-n2ncc(C(=O)NC(C)C)c2-c2ccccc2)cc1

InChI:

InChI=1/C19H18FN3O/c1-13(2)22-19(24)17-12-21-23(16-10-8-15(20)9-11-16)18(17)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1506 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -5.0295	SlogP: 3.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0545942	Sterimol/B1: 2.19186	Sterimol/B2: 4.4091	Sterimol/B3: 5.15595
Sterimol/B4: 5.7705	Sterimol/L: 16.3393

Surface and Volume Properties
Accessible surface: 563.078	Positive charged surface: 330.019	Negative charged surface: 233.059	Volume: 311.375
Hydrophobic surface: 477.916	Hydrophilic surface: 85.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.