MMsINC Database Search


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MMsINC code: MMs00633187

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2)C)c1C

InChI:

InChI=1/C19H19ClN2O2/c1-12-5-3-6-15(9-12)21-19(24)14-10-18(23)22(11-14)17-8-4-7-16(20)13(17)2/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6314 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.63333	SlogP: 3.94844	Reactive groups: 0

Topological Properties
Globularity: 0.0656018	Sterimol/B1: 2.67821	Sterimol/B2: 3.28689	Sterimol/B3: 4.75041
Sterimol/B4: 4.76976	Sterimol/L: 18.5534

Surface and Volume Properties
Accessible surface: 591.355	Positive charged surface: 322.051	Negative charged surface: 269.304	Volume: 324.75
Hydrophobic surface: 521.592	Hydrophilic surface: 69.763

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.