MMsINC Database Search


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MMsINC code: MMs00919225

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccc(NC(=O)c2cc3NC(=O)N(CCCCC)C(=O)c3cc2)cc1

InChI:

InChI=1/C20H20FN3O3/c1-2-3-4-11-24-19(26)16-10-5-13(12-17(16)23-20(24)27)18(25)22-15-8-6-14(21)7-9-15/h5-10,12H,2-4,11H2,1H3,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4705 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -5.6563	SlogP: 4.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0261239	Sterimol/B1: 2.4453	Sterimol/B2: 3.6486	Sterimol/B3: 4.38948
Sterimol/B4: 4.59407	Sterimol/L: 22.0089

Surface and Volume Properties
Accessible surface: 636.573	Positive charged surface: 381.918	Negative charged surface: 254.654	Volume: 340.5
Hydrophobic surface: 485.82	Hydrophilic surface: 150.753

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.