MMsINC Database Search


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MMsINC code: MMs00534027

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccccc1C(=O)NCCOc1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H22ClNO2/c1-13(2)15-9-8-14(3)12-18(15)23-11-10-21-19(22)16-6-4-5-7-17(16)20/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1478 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.77485	SlogP: 4.58062	Reactive groups: 0

Topological Properties
Globularity: 0.123774	Sterimol/B1: 2.25531	Sterimol/B2: 2.97062	Sterimol/B3: 5.4533
Sterimol/B4: 7.78814	Sterimol/L: 16.0114

Surface and Volume Properties
Accessible surface: 608.876	Positive charged surface: 361.843	Negative charged surface: 247.033	Volume: 331.25
Hydrophobic surface: 539.523	Hydrophilic surface: 69.353

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.