MMsINC Database Search


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MMsINC code: MMs01562026

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)CCNC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C21H21FN2O4/c22-17-7-3-15(4-8-17)11-12-23-19(25)14-28-21(27)16-5-9-18(10-6-16)24-13-1-2-20(24)26/h3-10H,1-2,11-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6723 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -4.39216	SlogP: 2.46817	Reactive groups: 0

Topological Properties
Globularity: 0.0182955	Sterimol/B1: 2.4227	Sterimol/B2: 4.01742	Sterimol/B3: 4.82906
Sterimol/B4: 5.33055	Sterimol/L: 22.7517

Surface and Volume Properties
Accessible surface: 676.222	Positive charged surface: 415.101	Negative charged surface: 261.121	Volume: 358.625
Hydrophobic surface: 548.914	Hydrophilic surface: 127.308

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.