MMsINC Database Search


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MMsINC code: MMs02829701

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC(F)F)c1N1CCNCC1

InChI:

InChI=1/C18H18F3N3O4/c19-12-7-10-13(24(9-1-2-9)8-11(15(10)25)17(26)27)16(28-18(20)21)14(12)23-5-3-22-4-6-23/h7-9,18,22H,1-6H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.877 kcal/mol

Physical Properties
Molecular Weight: 397.353 g/mol	logS: -2.86884	SlogP: 2.3902	Reactive groups: 1

Topological Properties
Globularity: 0.0781749	Sterimol/B1: 2.58183	Sterimol/B2: 3.21032	Sterimol/B3: 3.90976
Sterimol/B4: 7.84013	Sterimol/L: 15.4778

Surface and Volume Properties
Accessible surface: 551.389	Positive charged surface: 372.418	Negative charged surface: 178.971	Volume: 325.125
Hydrophobic surface: 309.585	Hydrophilic surface: 241.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.