MMsINC Database Search


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MMsINC code: MMs03213239

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)C

InChI:

InChI=1/C18H20FN3O3/c1-10-8-21(5-4-20-10)16-7-15-12(6-14(16)19)17(23)13(18(24)25)9-22(15)11-2-3-11/h6-7,9-11,20H,2-5,8H2,1H3,(H,24,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.316 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -3.0618	SlogP: 1.7574	Reactive groups: 1

Topological Properties
Globularity: 0.0986263	Sterimol/B1: 2.42532	Sterimol/B2: 4.85401	Sterimol/B3: 5.9606
Sterimol/B4: 5.98977	Sterimol/L: 15.8334

Surface and Volume Properties
Accessible surface: 567.504	Positive charged surface: 374.692	Negative charged surface: 192.811	Volume: 313.625
Hydrophobic surface: 347.606	Hydrophilic surface: 219.898

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.