MMsINC Database Search


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MMsINC code: MMs03782675

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCN1CCCC1

InChI:

InChI=1/C19H22FN3O3/c20-15-9-13-17(10-16(15)21-5-8-22-6-1-2-7-22)23(12-3-4-12)11-14(18(13)24)19(25)26/h9-12,21H,1-8H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1986 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -3.13813	SlogP: 2.467	Reactive groups: 1

Topological Properties
Globularity: 0.0311923	Sterimol/B1: 2.84216	Sterimol/B2: 3.2242	Sterimol/B3: 3.4205
Sterimol/B4: 8.42427	Sterimol/L: 18.5114

Surface and Volume Properties
Accessible surface: 614.88	Positive charged surface: 413.539	Negative charged surface: 201.341	Volume: 335.125
Hydrophobic surface: 426.125	Hydrophilic surface: 188.755

Pharmacophoric Properties
Hydrogen bond donors: 3	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.