MMsINC Database Search


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MMsINC code: MMs01131750

Type: Neutral
Formula: C₂₄H₂₅FN₂O₄

SMILES:

Fc1ccccc1-n1c(cc(/C(=N\OCC(OCC)=O)/C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H25FN2O4/c1-5-30-24(28)15-31-26-16(2)20-14-23(18-10-12-19(29-4)13-11-18)27(17(20)3)22-9-7-6-8-21(22)25/h6-14H,5,15H2,1-4H3/b26-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.737 kcal/mol

Physical Properties
Molecular Weight: 424.472 g/mol	logS: -5.8751	SlogP: 4.90412	Reactive groups: 1

Topological Properties
Globularity: 0.17487	Sterimol/B1: 3.80828	Sterimol/B2: 4.24503	Sterimol/B3: 6.2456
Sterimol/B4: 9.09044	Sterimol/L: 16.6675

Surface and Volume Properties
Accessible surface: 740.964	Positive charged surface: 492.061	Negative charged surface: 248.903	Volume: 405.625
Hydrophobic surface: 648.531	Hydrophilic surface: 92.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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.