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MMsINC code: MMs02637372

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6668 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.47976	SlogP: 3.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0409872	Sterimol/B1: 3.32888	Sterimol/B2: 3.55149	Sterimol/B3: 3.86039
Sterimol/B4: 7.2421	Sterimol/L: 17.7623

Surface and Volume Properties
Accessible surface: 614.941	Positive charged surface: 350.188	Negative charged surface: 264.753	Volume: 333.75
Hydrophobic surface: 565.216	Hydrophilic surface: 49.725

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

MMs02637373
PUBCHEM-ZINC00183434