MMsINC Database Search


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MMsINC code: MMs00644561

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1ccccc1C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.578 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -5.33792	SlogP: 4.47362	Reactive groups: 0

Topological Properties
Globularity: 0.0804844	Sterimol/B1: 2.56222	Sterimol/B2: 4.69946	Sterimol/B3: 6.6748
Sterimol/B4: 6.72243	Sterimol/L: 16.3679

Surface and Volume Properties
Accessible surface: 639.544	Positive charged surface: 384.1	Negative charged surface: 255.444	Volume: 375.125
Hydrophobic surface: 543.726	Hydrophilic surface: 95.818

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.