MMsINC Database Search


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MMsINC code: MMs00239540

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)CCc1ccccc1

InChI:

InChI=1/C24H20FN3O2/c25-19-10-6-9-18(15-19)24(30)28(14-13-17-7-2-1-3-8-17)16-22-26-21-12-5-4-11-20(21)23(29)27-22/h1-12,15H,13-14,16H2,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9347 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -6.15028	SlogP: 3.98417	Reactive groups: 0

Topological Properties
Globularity: 0.141322	Sterimol/B1: 4.26918	Sterimol/B2: 4.63	Sterimol/B3: 5.56113
Sterimol/B4: 8.6461	Sterimol/L: 15.0197

Surface and Volume Properties
Accessible surface: 663.533	Positive charged surface: 353.944	Negative charged surface: 309.589	Volume: 379.875
Hydrophobic surface: 564.686	Hydrophilic surface: 98.847

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.