MMsINC Database Search


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MMsINC code: MMs01645720

Type: Neutral
Formula: C₂₄H₁₉FN₂O₃

SMILES:

Fc1ccccc1OCCOC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H19FN2O3/c25-20-13-7-8-14-23(20)29-15-16-30-24(28)22-17-21(18-9-3-1-4-10-18)26-27(22)19-11-5-2-6-12-19/h1-14,17H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.502 kcal/mol

Physical Properties
Molecular Weight: 402.425 g/mol	logS: -6.60832	SlogP: 4.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0541897	Sterimol/B1: 3.92924	Sterimol/B2: 4.55444	Sterimol/B3: 4.70988
Sterimol/B4: 5.53609	Sterimol/L: 19.7414

Surface and Volume Properties
Accessible surface: 653.38	Positive charged surface: 358.09	Negative charged surface: 295.29	Volume: 379
Hydrophobic surface: 594.584	Hydrophilic surface: 58.796

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.