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OTAVA-ZINC06143936

MMsINC code: MMs02607058

Type: Neutral
Formula: C₂₄H₂₄F₂N₂O₄

SMILES:

Fc1ccccc1C1N(CCCN2CCOCC2)C(=O)C(O)=C1C(=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/h1-2,4-9,21,30H,3,10-15H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6535 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 442.462 g/mol	logS: -4.8437	SlogP: 3.3609	Reactive groups: 1

Topological Properties
Globularity: 0.165718	Sterimol/B1: 2.47793	Sterimol/B2: 4.10029	Sterimol/B3: 6.40039
Sterimol/B4: 10.7474	Sterimol/L: 16.5557

Surface and Volume Properties
Accessible surface: 695.684	Positive charged surface: 439.381	Negative charged surface: 256.303	Volume: 401.5
Hydrophobic surface: 575.374	Hydrophilic surface: 120.31

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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Ions/Tautomers related molecules

MMs02607063 OTAVA-ZINC06143936	MMs02607061 OTAVA-ZINC06143936	MMs02607064 OTAVA-ZINC06143936
MMs02607065 OTAVA-ZINC06143936	MMs02607059 OTAVA-ZINC06143936	MMs02607060 OTAVA-ZINC06143936
MMs02607062 OTAVA-ZINC06143936