MMsINC Database Search


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MMsINC code: MMs00497198

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H16ClFN2O2/c19-14-3-7-16(8-4-14)22-11-13(9-17(22)23)18(24)21-10-12-1-5-15(20)6-2-12/h1-8,13H,9-11H2,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3 kcal/mol

Physical Properties
Molecular Weight: 346.789 g/mol	logS: -4.23796	SlogP: 3.4148	Reactive groups: 0

Topological Properties
Globularity: 0.0313353	Sterimol/B1: 2.69758	Sterimol/B2: 2.70253	Sterimol/B3: 4.06678
Sterimol/B4: 5.27794	Sterimol/L: 20.0679

Surface and Volume Properties
Accessible surface: 587.094	Positive charged surface: 297.347	Negative charged surface: 289.747	Volume: 311
Hydrophobic surface: 508.308	Hydrophilic surface: 78.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.