MMsINC Database Search


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MMsINC code: MMs03450754

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CCC2)cc1N1CC(N)CC1

InChI:

InChI=1/C18H20FN3O3/c19-14-6-12-15(7-16(14)21-5-4-10(20)8-21)22(11-2-1-3-11)9-13(17(12)23)18(24)25/h6-7,9-11H,1-5,8,20H2,(H,24,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.331 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -3.06255	SlogP: 1.8868	Reactive groups: 1

Topological Properties
Globularity: 0.0715681	Sterimol/B1: 2.51272	Sterimol/B2: 3.42457	Sterimol/B3: 3.58369
Sterimol/B4: 8.49395	Sterimol/L: 15.4855

Surface and Volume Properties
Accessible surface: 563.763	Positive charged surface: 274.226	Negative charged surface: 145.41	Volume: 311.75
Hydrophobic surface: 358.803	Hydrophilic surface: 204.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.