MMsINC Database Search


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MMsINC code: MMs01030951

Type: Neutral
Formula: C₂₄H₂₀F₂N₂O₂

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNCc2ccc(F)cc2)c1C(O)=O

InChI:

InChI=1/C24H20F2N2O2/c25-18-11-9-16(10-12-18)13-27-14-20-19-6-2-4-8-22(19)28(23(20)24(29)30)15-17-5-1-3-7-21(17)26/h1-12,27H,13-15H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1782 kcal/mol

Physical Properties
Molecular Weight: 406.432 g/mol	logS: -5.55737	SlogP: 5.755	Reactive groups: 0

Topological Properties
Globularity: 0.214788	Sterimol/B1: 2.48448	Sterimol/B2: 4.09028	Sterimol/B3: 5.33237
Sterimol/B4: 9.9471	Sterimol/L: 14.1964

Surface and Volume Properties
Accessible surface: 651.99	Positive charged surface: 363.788	Negative charged surface: 284.277	Volume: 376.625
Hydrophobic surface: 552.229	Hydrophilic surface: 99.761

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.