MMsINC Database Search


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MMsINC code: MMs01453277

Type: Neutral
Formula: C₂₁H₂₀FN₃O₄

SMILES:

Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(OCC(=O)NCC)=O)cc1

InChI:

InChI=1/C21H20FN3O4/c1-3-23-19(26)13-29-21(27)18-12-25(16-9-7-15(22)8-10-16)24-20(18)14-5-4-6-17(11-14)28-2/h4-12H,3,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0023 kcal/mol

Physical Properties
Molecular Weight: 397.406 g/mol	logS: -5.16084	SlogP: 2.9799	Reactive groups: 0

Topological Properties
Globularity: 0.0199777	Sterimol/B1: 2.54222	Sterimol/B2: 3.3628	Sterimol/B3: 5.74337
Sterimol/B4: 10.0861	Sterimol/L: 18.5004

Surface and Volume Properties
Accessible surface: 702.083	Positive charged surface: 431.898	Negative charged surface: 270.185	Volume: 366.75
Hydrophobic surface: 560.162	Hydrophilic surface: 141.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.