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MMsINC code: MMs03274163

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)N\N=C(/CCC)\C)cc1

InChI:

InChI=1/C16H23ClN2O2/c1-4-6-13(3)18-19-16(20)7-5-10-21-15-9-8-14(17)11-12(15)2/h8-9,11H,4-7,10H2,1-3H3,(H,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9835 kcal/mol

Physical Properties
Molecular Weight: 310.825 g/mol	logS: -3.85603	SlogP: 4.09962	Reactive groups: 0

Topological Properties
Globularity: 0.0148914	Sterimol/B1: 2.46682	Sterimol/B2: 3.31497	Sterimol/B3: 3.47016
Sterimol/B4: 5.46089	Sterimol/L: 21.2804

Surface and Volume Properties
Accessible surface: 630.59	Positive charged surface: 391.522	Negative charged surface: 239.068	Volume: 311.875
Hydrophobic surface: 541.852	Hydrophilic surface: 88.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.