MMsINC Database Search


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MMsINC code: MMs00659572

Type: Neutral
Formula: C₁₈H₁₇Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCN(CC1)c1cc(Cl)ccc1

InChI:

InChI=1/C18H17Cl3N2O2/c19-13-2-1-3-15(10-13)22-6-8-23(9-7-22)18(24)12-25-17-5-4-14(20)11-16(17)21/h1-5,10-11H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.216 kcal/mol

Physical Properties
Molecular Weight: 399.705 g/mol	logS: -5.5753	SlogP: 4.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0452973	Sterimol/B1: 2.46132	Sterimol/B2: 3.82592	Sterimol/B3: 4.36855
Sterimol/B4: 6.57944	Sterimol/L: 18.9697

Surface and Volume Properties
Accessible surface: 632.258	Positive charged surface: 291.74	Negative charged surface: 340.518	Volume: 343
Hydrophobic surface: 581.977	Hydrophilic surface: 50.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.