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OTAVA-ZINC06143936

MMsINC code: MMs02607061

Type: Tautomer
Formula: C₂₄H₂₄F₂N₂O₄

SMILES:

Fc1ccccc1C\1N(CCCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(F)cc1

InChI:

InChI=1/C24H24F2N2O4/c25-17-8-6-16(7-9-17)22(29)20-21(18-4-1-2-5-19(18)26)28(24(31)23(20)30)11-3-10-27-12-14-32-15-13-27/h1-2,4-9,21,29H,3,10-15H2/b22-20+/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.664 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 442.462 g/mol	logS: -4.8437	SlogP: 3.2043	Reactive groups: 1

Topological Properties
Globularity: 0.0891041	Sterimol/B1: 3.20746	Sterimol/B2: 3.24436	Sterimol/B3: 5.0877
Sterimol/B4: 8.92551	Sterimol/L: 18.8321

Surface and Volume Properties
Accessible surface: 693.965	Positive charged surface: 448.403	Negative charged surface: 245.562	Volume: 402.375
Hydrophobic surface: 590.8	Hydrophilic surface: 103.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02607058
OTAVA-ZINC06143936