MMsINC Database Search


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MMsINC code: MMs00596082

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H17Cl2NO/c1-12(2)20(11-13-6-4-3-5-7-13)17(21)15-9-8-14(18)10-16(15)19/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=237.948 kcal/mol

Physical Properties
Molecular Weight: 322.235 g/mol	logS: -5.31592	SlogP: 5.3106	Reactive groups: 0

Topological Properties
Globularity: 0.273326	Sterimol/B1: 2.0922	Sterimol/B2: 3.93314	Sterimol/B3: 4.59845
Sterimol/B4: 7.34763	Sterimol/L: 12.8334

Surface and Volume Properties
Accessible surface: 510.766	Positive charged surface: 240.382	Negative charged surface: 270.384	Volume: 292.75
Hydrophobic surface: 449.315	Hydrophilic surface: 61.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.