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MMsINC code: MMs00799174

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2cc(OCC=C)ccc2)ccc1

InChI:

InChI=1/C20H21ClN2O2/c1-2-13-25-19-8-3-5-16(14-19)20(24)23-11-9-22(10-12-23)18-7-4-6-17(21)15-18/h2-8,14-15H,1,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.224 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.57651	SlogP: 3.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0751606	Sterimol/B1: 2.81166	Sterimol/B2: 2.97336	Sterimol/B3: 5.75802
Sterimol/B4: 7.77165	Sterimol/L: 18.038

Surface and Volume Properties
Accessible surface: 627.255	Positive charged surface: 353.234	Negative charged surface: 274.021	Volume: 342.25
Hydrophobic surface: 512.321	Hydrophilic surface: 114.934

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: no related molecules available.