MMsINC Database Search


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MMsINC code: MMs00588977

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.328 kcal/mol

Physical Properties
Molecular Weight: 346.789 g/mol	logS: -4.43761	SlogP: 3.0773	Reactive groups: 0

Topological Properties
Globularity: 0.0915933	Sterimol/B1: 2.32868	Sterimol/B2: 3.4448	Sterimol/B3: 4.94004
Sterimol/B4: 7.13323	Sterimol/L: 14.8275

Surface and Volume Properties
Accessible surface: 565.329	Positive charged surface: 290.787	Negative charged surface: 274.542	Volume: 307.125
Hydrophobic surface: 499.331	Hydrophilic surface: 65.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.