MMsINC Database Search


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MMsINC code: MMs00590530

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(C)C)ccc1C

InChI:

InChI=1/C18H20ClNO2/c1-12(2)14-5-8-16(9-6-14)22-11-18(21)20-15-7-4-13(3)17(19)10-15/h4-10,12H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9181 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.83081	SlogP: 4.78932	Reactive groups: 0

Topological Properties
Globularity: 0.0229586	Sterimol/B1: 3.48635	Sterimol/B2: 3.50963	Sterimol/B3: 3.64212
Sterimol/B4: 4.8753	Sterimol/L: 19.2895

Surface and Volume Properties
Accessible surface: 595.453	Positive charged surface: 344.504	Negative charged surface: 250.949	Volume: 311.25
Hydrophobic surface: 501.101	Hydrophilic surface: 94.352

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.