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MMsINC code: MMs00919721

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CCCCC1CC

InChI:

InChI=1/C17H19ClN2O2/c1-2-14-5-3-4-10-20(14)17(21)15-11-16(22-19-15)12-6-8-13(18)9-7-12/h6-9,11,14H,2-5,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.146 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.63689	SlogP: 4.3997	Reactive groups: 0

Topological Properties
Globularity: 0.0271705	Sterimol/B1: 2.54264	Sterimol/B2: 2.61953	Sterimol/B3: 3.42386
Sterimol/B4: 7.35912	Sterimol/L: 17.4898

Surface and Volume Properties
Accessible surface: 551.831	Positive charged surface: 319.326	Negative charged surface: 232.504	Volume: 297.5
Hydrophobic surface: 488.461	Hydrophilic surface: 63.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.