MMsINC Database Search


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MMsINC code: MMs03415451

Type: Neutral
Formula: C₁₉H₂₁F₂N₃O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(N(C)C)CC1)C1CC1

InChI:

InChI=1/C19H21F2N3O3/c1-22(2)11-5-6-23(8-11)17-14(20)7-12-16(15(17)21)24(10-3-4-10)9-13(18(12)25)19(26)27/h7,9-11H,3-6,8H2,1-2H3,(H,26,27)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.989 kcal/mol

Physical Properties
Molecular Weight: 377.391 g/mol	logS: -3.36229	SlogP: 2.2387	Reactive groups: 1

Topological Properties
Globularity: 0.0758432	Sterimol/B1: 2.00058	Sterimol/B2: 5.08677	Sterimol/B3: 5.35696
Sterimol/B4: 6.22054	Sterimol/L: 17.1101

Surface and Volume Properties
Accessible surface: 599.438	Positive charged surface: 426.508	Negative charged surface: 172.931	Volume: 334.875
Hydrophobic surface: 412.425	Hydrophilic surface: 187.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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.