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MMsINC code: MMs02638941

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-11-5-4-10-18(19)20(24)23-15-13-22(14-16-23)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.22 kcal/mol

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

Topological Properties
Globularity: 0.0426844	Sterimol/B1: 2.91386	Sterimol/B2: 3.84603	Sterimol/B3: 4.41626
Sterimol/B4: 4.45781	Sterimol/L: 19.0817

Surface and Volume Properties
Accessible surface: 609.422	Positive charged surface: 353.081	Negative charged surface: 256.341	Volume: 335.875
Hydrophobic surface: 564.864	Hydrophilic surface: 44.558

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

MMs02638942
PUBCHEM-ZINC00202199