MMsINC Database Search


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MMsINC code: MMs00555338

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)N\N=C(\CC)/c1ccccc1

InChI:

InChI=1/C18H18FN3O2/c1-2-16(13-7-4-3-5-8-13)21-22-17(23)12-20-18(24)14-9-6-10-15(19)11-14/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3855 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.51363	SlogP: 2.486	Reactive groups: 0

Topological Properties
Globularity: 0.0109272	Sterimol/B1: 2.04056	Sterimol/B2: 2.55819	Sterimol/B3: 3.63817
Sterimol/B4: 7.80411	Sterimol/L: 19.2981

Surface and Volume Properties
Accessible surface: 611.904	Positive charged surface: 329.316	Negative charged surface: 282.588	Volume: 311.125
Hydrophobic surface: 485.075	Hydrophilic surface: 126.829

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.