MMsINC Database Search


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MMsINC code: MMs00733351

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)N1CCCCC1

InChI:

InChI=1/C15H19ClN2O2/c16-13-6-4-12(5-7-13)10-14(19)17-11-15(20)18-8-2-1-3-9-18/h4-7H,1-3,8-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2816 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.1475	SlogP: 2.01117	Reactive groups: 0

Topological Properties
Globularity: 0.0528405	Sterimol/B1: 2.43305	Sterimol/B2: 3.95002	Sterimol/B3: 4.13105
Sterimol/B4: 4.85925	Sterimol/L: 17.7494

Surface and Volume Properties
Accessible surface: 545.662	Positive charged surface: 347.602	Negative charged surface: 198.061	Volume: 277.875
Hydrophobic surface: 466.45	Hydrophilic surface: 79.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.