MMsINC Database Search


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MMsINC code: MMs01065844

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(-n2ncc(C(=O)NCc3cc(OC)ccc3)c2-n2cccc2)cc1

InChI:

InChI=1/C22H19FN4O2/c1-29-19-6-4-5-16(13-19)14-24-21(28)20-15-25-27(18-9-7-17(23)8-10-18)22(20)26-11-2-3-12-26/h2-13,15H,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9365 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -4.27053	SlogP: 4.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0503733	Sterimol/B1: 2.46684	Sterimol/B2: 3.89913	Sterimol/B3: 5.82334
Sterimol/B4: 6.96951	Sterimol/L: 19.7051

Surface and Volume Properties
Accessible surface: 658.506	Positive charged surface: 396.947	Negative charged surface: 261.559	Volume: 364.5
Hydrophobic surface: 575.043	Hydrophilic surface: 83.463

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.