MMsINC Database Search


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MMsINC code: MMs03783186

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₃

SMILES:

Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(NCCCCN)cc12

InChI:

InChI=1/C20H18F3N3O3/c21-11-3-4-17(15(23)7-11)26-10-13(20(28)29)19(27)12-8-14(22)16(9-18(12)26)25-6-2-1-5-24/h3-4,7-10,25H,1-2,5-6,24H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2272 kcal/mol

Physical Properties
Molecular Weight: 405.376 g/mol	logS: -4.6442	SlogP: 3.5576	Reactive groups: 1

Topological Properties
Globularity: 0.043759	Sterimol/B1: 2.42457	Sterimol/B2: 3.15467	Sterimol/B3: 5.08826
Sterimol/B4: 9.30239	Sterimol/L: 18.4969

Surface and Volume Properties
Accessible surface: 635.451	Positive charged surface: 382.593	Negative charged surface: 252.858	Volume: 346
Hydrophobic surface: 424.772	Hydrophilic surface: 210.679

Pharmacophoric Properties
Hydrogen bond donors: 4	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.