MMsINC Database Search


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MMsINC code: MMs03449143

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃

SMILES:

Fc1c(C)c(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNCC3)cc12

InChI:

InChI=1/C21H18F3N3O3/c1-11-14(22)2-3-16(19(11)24)27-10-13(21(29)30)20(28)12-8-15(23)18(9-17(12)27)26-6-4-25-5-7-26/h2-3,8-10,25H,4-7H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.165 kcal/mol

Physical Properties
Molecular Weight: 417.387 g/mol	logS: -4.7565	SlogP: 3.12482	Reactive groups: 1

Topological Properties
Globularity: 0.150209	Sterimol/B1: 2.28862	Sterimol/B2: 2.52254	Sterimol/B3: 6.01967
Sterimol/B4: 10.1897	Sterimol/L: 15.4197

Surface and Volume Properties
Accessible surface: 624.517	Positive charged surface: 391.618	Negative charged surface: 232.899	Volume: 353.625
Hydrophobic surface: 453.579	Hydrophilic surface: 170.938

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

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.