MMsINC Database Search


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MMsINC code: MMs01210895

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)N(CCC)C)C2=O)cccc3)ccc1F

InChI:

InChI=1/C20H19ClFN3O3/c1-3-10-23(2)18(26)12-24-17-7-5-4-6-14(17)19(27)25(20(24)28)13-8-9-16(22)15(21)11-13/h4-9,11H,3,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2617 kcal/mol

Physical Properties
Molecular Weight: 403.841 g/mol	logS: -5.17461	SlogP: 3.9343	Reactive groups: 0

Topological Properties
Globularity: 0.131442	Sterimol/B1: 2.32422	Sterimol/B2: 3.48596	Sterimol/B3: 5.96637
Sterimol/B4: 8.27585	Sterimol/L: 16.819

Surface and Volume Properties
Accessible surface: 637.246	Positive charged surface: 353.951	Negative charged surface: 283.295	Volume: 359.375
Hydrophobic surface: 537.463	Hydrophilic surface: 99.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.