MMsINC Database Search


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MMsINC code: MMs01716680

Type: Neutral
Formula: C₁₉H₁₈ClFN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CC(CCC1)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C19H18ClFN2O2/c20-15-8-6-13(7-9-15)19(25)23-10-2-3-14(12-23)18(24)22-17-5-1-4-16(21)11-17/h1,4-9,11,14H,2-3,10,12H2,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9004 kcal/mol

Physical Properties
Molecular Weight: 360.816 g/mol	logS: -4.75958	SlogP: 3.97	Reactive groups: 0

Topological Properties
Globularity: 0.0331104	Sterimol/B1: 2.73199	Sterimol/B2: 3.37222	Sterimol/B3: 4.13897
Sterimol/B4: 4.88999	Sterimol/L: 19.799

Surface and Volume Properties
Accessible surface: 597.033	Positive charged surface: 311.716	Negative charged surface: 285.317	Volume: 324.625
Hydrophobic surface: 533.362	Hydrophilic surface: 63.671

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.