MMsINC Database Search


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MMsINC code: MMs00073521

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC1CCCCC1

InChI:

InChI=1/C17H19ClN2O2/c1-11-15(17(21)19-12-7-3-2-4-8-12)16(20-22-11)13-9-5-6-10-14(13)18/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6264 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -5.09136	SlogP: 4.36592	Reactive groups: 0

Topological Properties
Globularity: 0.13286	Sterimol/B1: 2.2356	Sterimol/B2: 3.28461	Sterimol/B3: 4.76762
Sterimol/B4: 10.2819	Sterimol/L: 12.9011

Surface and Volume Properties
Accessible surface: 547.007	Positive charged surface: 314.38	Negative charged surface: 232.627	Volume: 300.125
Hydrophobic surface: 497.316	Hydrophilic surface: 49.691

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.