MMsINC Database Search


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MMsINC code: MMs00429050

Type: Neutral
Formula: C₂₄H₂₀FN₃O₃

SMILES:

Fc1ccccc1NC(=O)CN1c2c(cccc2)C(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C24H20FN3O3/c25-19-11-5-6-12-20(19)26-22(29)16-28-21-13-7-4-10-18(21)23(30)27(24(28)31)15-14-17-8-2-1-3-9-17/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)=91.1552 kcal/mol

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

Topological Properties
Globularity: 0.0661252	Sterimol/B1: 3.00534	Sterimol/B2: 3.93997	Sterimol/B3: 3.9896
Sterimol/B4: 9.71466	Sterimol/L: 18.9743

Surface and Volume Properties
Accessible surface: 684.71	Positive charged surface: 375.162	Negative charged surface: 309.547	Volume: 384
Hydrophobic surface: 598.695	Hydrophilic surface: 86.015

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.