MMsINC Database Search


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MMsINC code: MMs02665433

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N\N=C(\C)/c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C19H20FN3O2/c1-12(2)18(24)21-17-9-5-6-14(11-17)13(3)22-23-19(25)15-7-4-8-16(20)10-15/h4-12H,1-3H3,(H,21,24)(H,23,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.047 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -4.75228	SlogP: 3.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0250528	Sterimol/B1: 2.33968	Sterimol/B2: 2.54427	Sterimol/B3: 4.27542
Sterimol/B4: 9.48524	Sterimol/L: 16.7296

Surface and Volume Properties
Accessible surface: 616.795	Positive charged surface: 348.185	Negative charged surface: 268.61	Volume: 329.375
Hydrophobic surface: 488.019	Hydrophilic surface: 128.776

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.