MMsINC Database Search


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MMsINC code: MMs03171178

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₂

SMILES:

Clc1cccc(F)c1\C=N/NC(=O)COc1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H20ClFN2O2/c1-3-13(2)14-7-9-15(10-8-14)25-12-19(24)23-22-11-16-17(20)5-4-6-18(16)21/h4-11,13H,3,12H2,1-2H3,(H,23,24)/b22-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.871 kcal/mol

Physical Properties
Molecular Weight: 362.832 g/mol	logS: -6.66382	SlogP: 4.5217	Reactive groups: 0

Topological Properties
Globularity: 0.0406434	Sterimol/B1: 2.77651	Sterimol/B2: 3.71917	Sterimol/B3: 4.83278
Sterimol/B4: 6.61422	Sterimol/L: 18.5408

Surface and Volume Properties
Accessible surface: 640.707	Positive charged surface: 353.527	Negative charged surface: 287.181	Volume: 338.75
Hydrophobic surface: 517.242	Hydrophilic surface: 123.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.