MMsINC Database Search


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MMsINC code: MMs01202417

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O₃

SMILES:

Clc1cc2N(CC(=O)NCC(C)C)C(=O)N(c3ccccc3F)C(=O)c2cc1

InChI:

InChI=1/C20H19ClFN3O3/c1-12(2)10-23-18(26)11-24-17-9-13(21)7-8-14(17)19(27)25(20(24)28)16-6-4-3-5-15(16)22/h3-9,12H,10-11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0747 kcal/mol

Physical Properties
Molecular Weight: 403.841 g/mol	logS: -5.48237	SlogP: 3.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0723367	Sterimol/B1: 2.8776	Sterimol/B2: 4.24892	Sterimol/B3: 5.17596
Sterimol/B4: 7.62468	Sterimol/L: 16.305

Surface and Volume Properties
Accessible surface: 647.3	Positive charged surface: 338	Negative charged surface: 309.299	Volume: 356.25
Hydrophobic surface: 515.98	Hydrophilic surface: 131.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.