MMsINC Database Search


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MMsINC code: MMs01789948

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1

InChI:

InChI=1/C22H18FN3O2/c23-15-7-5-14(6-8-15)20-21-17(16-3-1-2-4-18(16)24-21)13-19(25-20)22(27)26-9-11-28-12-10-26/h1-8,13,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.094 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -5.43802	SlogP: 3.9946	Reactive groups: 0

Topological Properties
Globularity: 0.0484721	Sterimol/B1: 2.42319	Sterimol/B2: 3.18329	Sterimol/B3: 3.42219
Sterimol/B4: 10.6873	Sterimol/L: 16.1977

Surface and Volume Properties
Accessible surface: 602.477	Positive charged surface: 355.241	Negative charged surface: 233.314	Volume: 344.75
Hydrophobic surface: 535.391	Hydrophilic surface: 67.086

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.