MMsINC Database Search


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MMsINC code: MMs01613160

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C17H17Cl2NO/c1-2-15(12-6-4-3-5-7-12)17(21)20-11-13-8-9-14(18)10-16(13)19/h3-10,15H,2,11H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6105 kcal/mol

Physical Properties
Molecular Weight: 322.235 g/mol	logS: -5.54595	SlogP: 5.0698	Reactive groups: 0

Topological Properties
Globularity: 0.107989	Sterimol/B1: 2.2637	Sterimol/B2: 3.40425	Sterimol/B3: 4.91512
Sterimol/B4: 6.42854	Sterimol/L: 17.296

Surface and Volume Properties
Accessible surface: 570.015	Positive charged surface: 274.65	Negative charged surface: 295.365	Volume: 301
Hydrophobic surface: 513.095	Hydrophilic surface: 56.92

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

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Ions/Tautomers related molecules: no related molecules available.