MMsINC Database Search


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MMsINC code: MMs00429049

Type: Neutral
Formula: C₂₄H₂₀FN₃O₃

SMILES:

Fc1ccc(NC(=O)CN2c3c(cccc3)C(=O)N(CCc3ccccc3)C2=O)cc1

InChI:

InChI=1/C24H20FN3O3/c25-18-10-12-19(13-11-18)26-22(29)16-28-21-9-5-4-8-20(21)23(30)27(24(28)31)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1609 kcal/mol

Physical Properties
Molecular Weight: 417.44 g/mol	logS: -5.8467	SlogP: 4.08927	Reactive groups: 0

Topological Properties
Globularity: 0.065781	Sterimol/B1: 2.9988	Sterimol/B2: 3.94121	Sterimol/B3: 3.96257
Sterimol/B4: 9.72956	Sterimol/L: 18.9739

Surface and Volume Properties
Accessible surface: 685.034	Positive charged surface: 372.689	Negative charged surface: 312.345	Volume: 385.375
Hydrophobic surface: 596.45	Hydrophilic surface: 88.584

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.