MMsINC Database Search


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MMsINC code: MMs01190874

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(oc2cc1)-c1cc(N(C)C)ccc1

InChI:

InChI=1/C22H18FN3O2/c1-26(2)18-5-3-4-15(12-18)22-25-19-13-17(10-11-20(19)28-22)24-21(27)14-6-8-16(23)9-7-14/h3-13H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.193 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -6.89293	SlogP: 4.9522	Reactive groups: 0

Topological Properties
Globularity: 0.00794395	Sterimol/B1: 2.65743	Sterimol/B2: 2.84778	Sterimol/B3: 4.07919
Sterimol/B4: 5.3547	Sterimol/L: 21.9172

Surface and Volume Properties
Accessible surface: 654.457	Positive charged surface: 399.605	Negative charged surface: 254.852	Volume: 349.375
Hydrophobic surface: 577.757	Hydrophilic surface: 76.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.