MMsINC Database Search


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MMsINC code: MMs00420087

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C17H16Cl2N2O3/c18-12-3-4-14(13(19)10-12)20-16(22)11-5-7-21(8-6-11)17(23)15-2-1-9-24-15/h1-4,9-11H,5-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6181 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -4.95046	SlogP: 4.0773	Reactive groups: 0

Topological Properties
Globularity: 0.0500948	Sterimol/B1: 2.73895	Sterimol/B2: 2.94098	Sterimol/B3: 3.91713
Sterimol/B4: 5.76233	Sterimol/L: 18.7315

Surface and Volume Properties
Accessible surface: 590.659	Positive charged surface: 289.597	Negative charged surface: 301.062	Volume: 316.625
Hydrophobic surface: 530.666	Hydrophilic surface: 59.993

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.