MMsINC Database Search


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MMsINC code: MMs03414177

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

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

InChI:

InChI=1/C18H22FN3O3/c1-3-11-9-22(6-5-20-11)16-8-15-12(7-14(16)19)17(23)13(18(24)25)10-21(15)4-2/h7-8,10-11,20H,3-6,9H2,1-2H3,(H,24,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.197 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.0384	SlogP: 2.005	Reactive groups: 1

Topological Properties
Globularity: 0.102114	Sterimol/B1: 2.55253	Sterimol/B2: 5.1415	Sterimol/B3: 5.2442
Sterimol/B4: 5.77834	Sterimol/L: 17.0045

Surface and Volume Properties
Accessible surface: 581.551	Positive charged surface: 400.783	Negative charged surface: 180.768	Volume: 321.75
Hydrophobic surface: 375.713	Hydrophilic surface: 205.838

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.