MMsINC Database Search


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MMsINC code: MMs00688582

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C1)C1CCCCC1

InChI:

InChI=1/C17H20Cl2N2O2/c18-12-6-7-14(19)15(9-12)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h6-7,9,11,13H,1-5,8,10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6054 kcal/mol

Physical Properties
Molecular Weight: 355.265 g/mol	logS: -4.38051	SlogP: 4.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0542602	Sterimol/B1: 3.46338	Sterimol/B2: 3.7927	Sterimol/B3: 4.09137
Sterimol/B4: 6.65387	Sterimol/L: 16.2262

Surface and Volume Properties
Accessible surface: 584.145	Positive charged surface: 325.107	Negative charged surface: 259.038	Volume: 321.75
Hydrophobic surface: 534.121	Hydrophilic surface: 50.024

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.