MMsINC Database Search


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MMsINC code: MMs01817776

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1ccc(NC(=O)CCN2N=C(c3c(cccc3)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C24H20FN3O2/c1-16-6-8-17(9-7-16)23-20-4-2-3-5-21(20)24(30)28(27-23)15-14-22(29)26-19-12-10-18(25)11-13-19/h2-13H,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.479 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -6.50061	SlogP: 4.37112	Reactive groups: 0

Topological Properties
Globularity: 0.0315892	Sterimol/B1: 2.44087	Sterimol/B2: 3.09282	Sterimol/B3: 3.51606
Sterimol/B4: 10.7639	Sterimol/L: 19.4906

Surface and Volume Properties
Accessible surface: 683.278	Positive charged surface: 385.124	Negative charged surface: 298.154	Volume: 377.375
Hydrophobic surface: 597.558	Hydrophilic surface: 85.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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.