MMsINC Database Search


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MMsINC code: MMs00414491

Type: Neutral
Formula: C₂₁H₂₄FN₃O₃

SMILES:

Fc1ccc(NC(=O)N2CCC(CC2)C(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H24FN3O3/c1-28-19-8-2-15(3-9-19)14-23-20(26)16-10-12-25(13-11-16)21(27)24-18-6-4-17(22)5-7-18/h2-9,16H,10-14H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4291 kcal/mol

Physical Properties
Molecular Weight: 385.439 g/mol	logS: -3.91689	SlogP: 3.661	Reactive groups: 0

Topological Properties
Globularity: 0.0312298	Sterimol/B1: 2.47732	Sterimol/B2: 3.44977	Sterimol/B3: 4.20397
Sterimol/B4: 6.90735	Sterimol/L: 21.7933

Surface and Volume Properties
Accessible surface: 676.311	Positive charged surface: 453.207	Negative charged surface: 223.104	Volume: 365.625
Hydrophobic surface: 590.331	Hydrophilic surface: 85.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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.