MMsINC Database Search


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MMsINC code: MMs00267093

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC

InChI:

InChI=1/C21H21FN2O3/c1-2-3-8-13-24-17-12-7-4-9-14(17)19(25)18(21(24)27)20(26)23-16-11-6-5-10-15(16)22/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8625 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.6437	SlogP: 4.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0260494	Sterimol/B1: 2.54122	Sterimol/B2: 2.6594	Sterimol/B3: 3.56443
Sterimol/B4: 9.75679	Sterimol/L: 18.1836

Surface and Volume Properties
Accessible surface: 626.01	Positive charged surface: 378.974	Negative charged surface: 247.036	Volume: 348.125
Hydrophobic surface: 518.646	Hydrophilic surface: 107.364

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.