MMsINC Database Search


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MMsINC code: MMs03448606

Type: Neutral
Formula: C₁₈H₁₉F₂N₃O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)C)C1CC1

InChI:

InChI=1/C18H19F2N3O3/c1-9-7-22(5-4-21-9)16-13(19)6-11-15(14(16)20)23(10-2-3-10)8-12(17(11)24)18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.069 kcal/mol

Physical Properties
Molecular Weight: 363.364 g/mol	logS: -3.35678	SlogP: 1.8965	Reactive groups: 1

Topological Properties
Globularity: 0.0885932	Sterimol/B1: 2.40291	Sterimol/B2: 5.02562	Sterimol/B3: 5.39695
Sterimol/B4: 5.9999	Sterimol/L: 15.8695

Surface and Volume Properties
Accessible surface: 574.186	Positive charged surface: 384.086	Negative charged surface: 190.1	Volume: 317.5
Hydrophobic surface: 353.197	Hydrophilic surface: 220.989

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.