MMsINC Database Search


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MMsINC code: MMs01069275

Type: Neutral
Formula: C₂₄H₂₄F₂N₄O

SMILES:

Fc1cc(F)ccc1-n1ncc(C(=O)N2CCc3c(C2)cccc3)c1C1CCNCC1

InChI:

InChI=1/C24H24F2N4O/c25-19-5-6-22(21(26)13-19)30-23(17-7-10-27-11-8-17)20(14-28-30)24(31)29-12-9-16-3-1-2-4-18(16)15-29/h1-6,13-14,17,27H,7-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=285.743 kcal/mol

Physical Properties
Molecular Weight: 422.479 g/mol	logS: -4.50249	SlogP: 4.08237	Reactive groups: 0

Topological Properties
Globularity: 0.0970682	Sterimol/B1: 2.60935	Sterimol/B2: 4.95158	Sterimol/B3: 5.45918
Sterimol/B4: 5.93606	Sterimol/L: 16.911

Surface and Volume Properties
Accessible surface: 631.841	Positive charged surface: 401.679	Negative charged surface: 230.162	Volume: 382.75
Hydrophobic surface: 579.159	Hydrophilic surface: 52.682

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.