MMsINC Database Search


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MMsINC code: MMs00182115

Type: Neutral
Formula: C₂₂H₂₃FN₂O₄

SMILES:

FC1=CN(Cc2ccc(OCC)cc2)C(=O)N(Cc2ccc(OCC)cc2)C1=O

InChI:

InChI=1/C22H23FN2O4/c1-3-28-18-9-5-16(6-10-18)13-24-15-20(23)21(26)25(22(24)27)14-17-7-11-19(12-8-17)29-4-2/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6349 kcal/mol

Physical Properties
Molecular Weight: 398.434 g/mol	logS: -4.88129	SlogP: 4.901	Reactive groups: 0

Topological Properties
Globularity: 0.047976	Sterimol/B1: 3.31552	Sterimol/B2: 3.62267	Sterimol/B3: 5.14549
Sterimol/B4: 6.0591	Sterimol/L: 22.4443

Surface and Volume Properties
Accessible surface: 685.687	Positive charged surface: 435.74	Negative charged surface: 249.947	Volume: 374.875
Hydrophobic surface: 563.027	Hydrophilic surface: 122.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.