MMsINC Database Search


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MMsINC code: MMs01847952

Type: Neutral
Formula: C₂₁H₁₈FN₃O

SMILES:

Fc1ccc(Nc2nc3CC(CC(=O)c3cn2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H18FN3O/c1-13-2-4-14(5-3-13)15-10-19-18(20(26)11-15)12-23-21(25-19)24-17-8-6-16(22)7-9-17/h2-9,12,15H,10-11H2,1H3,(H,23,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8615 kcal/mol

Physical Properties
Molecular Weight: 347.393 g/mol	logS: -5.50625	SlogP: 4.58039	Reactive groups: 0

Topological Properties
Globularity: 0.0365678	Sterimol/B1: 3.10391	Sterimol/B2: 3.47748	Sterimol/B3: 3.60951
Sterimol/B4: 6.41778	Sterimol/L: 19.951

Surface and Volume Properties
Accessible surface: 607.854	Positive charged surface: 358.977	Negative charged surface: 248.878	Volume: 328.875
Hydrophobic surface: 520.162	Hydrophilic surface: 87.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.