MMsINC Database Search


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MMsINC code: MMs02055326

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2CC(NC(=O)C3CCCC3)CC2=O)cc1

InChI:

InChI=1/C16H19ClN2O2/c17-12-5-7-14(8-6-12)19-10-13(9-15(19)20)18-16(21)11-3-1-2-4-11/h5-8,11,13H,1-4,9-10H2,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9886 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -3.7579	SlogP: 2.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0785559	Sterimol/B1: 2.57915	Sterimol/B2: 4.66108	Sterimol/B3: 4.80855
Sterimol/B4: 4.86198	Sterimol/L: 16.8313

Surface and Volume Properties
Accessible surface: 546.295	Positive charged surface: 329.82	Negative charged surface: 216.475	Volume: 287.375
Hydrophobic surface: 481.556	Hydrophilic surface: 64.739

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.